An official website of the United States government

Cycloheptanecarboxylic acid, 1-(2-ethoxycarbonyl)ethyl-2-oxo-, ethyl ester

PubChem CID
586086
Structure
Cycloheptanecarboxylic acid, 1-(2-ethoxycarbonyl)ethyl-2-oxo-, ethyl ester_small.png
Cycloheptanecarboxylic acid, 1-(2-ethoxycarbonyl)ethyl-2-oxo-, ethyl ester_3D_Structure.png
Molecular Formula
Synonyms
  • NDAVHJYMJQMSDH-UHFFFAOYSA-N
  • Ethyl 1-(3-ethoxy-3-oxopropyl)-2-oxocycloheptanecarboxylate #
  • Cycloheptanecarboxylic acid, 1-(2-ethoxycarbonyl)ethyl-2-oxo-, ethyl ester
Molecular Weight
284.35 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2005-03-27
  • Modify:
    2025-01-25

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Cycloheptanecarboxylic acid, 1-(2-ethoxycarbonyl)ethyl-2-oxo-, ethyl ester.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl 1-(3-ethoxy-3-oxopropyl)-2-oxocycloheptane-1-carboxylate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C15H24O5/c1-3-19-13(17)9-11-15(14(18)20-4-2)10-7-5-6-8-12(15)16/h3-11H2,1-2H3
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

NDAVHJYMJQMSDH-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

CCOC(=O)CCC1(CCCCCC1=O)C(=O)OCC
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C15H24O5
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 Nikkaji Number

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
284.35 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
2.3
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
8
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
284.16237386 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
284.16237386 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
69.7 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
20
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
363
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.01.04)

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 GC-MS

1 of 2
NIST Number
270342
Library
Main library
Total Peaks
169
m/z Top Peak
136
m/z 2nd Highest
239
m/z 3rd Highest
55
Thumbnail
Thumbnail
2 of 2
Source of Spectrum
AD-0-2532-0
Copyright
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
Thumbnail

6 Information Sources

  1. Japan Chemical Substance Dictionary (Nikkaji)
  2. NIST Mass Spectrometry Data Center
    LICENSE
    Data covered by the Standard Reference Data Act of 1968 as amended.
    https://www.nist.gov/srd/public-law
    Cycloheptanecarboxylic acid, 1-(2-ethoxycarbonyl)ethyl-2-oxo-, ethyl ester
    http://www.nist.gov/srd/nist1a.cfm
  3. SpectraBase
    Ethyl 1-(3-ethoxy-3-oxopropyl)-2-oxocycloheptanecarboxylate
    https://spectrabase.com/spectrum/6iKoUjqtSku
  4. PubChem
CONTENTS