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CID 28208690

PubChem CID
28208690
Structure
CID 28208690_small.png
Molecular Formula
Status
Non-live
Molecular Weight
252.33 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 28208690.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

7-[[(1R)-cyclohex-3-ene-1-carbonyl]amino]heptanoate

2.1.2 InChI

InChI=1S/C14H23NO3/c16-13(17)10-6-1-2-7-11-15-14(18)12-8-4-3-5-9-12/h3-4,12H,1-2,5-11H2,(H,15,18)(H,16,17)/p-1/t12-/m0/s1

2.1.3 InChIKey

YATSLJDAGVBBPT-LBPRGKRZSA-M

2.1.4 SMILES

C1C[C@H](CC=C1)C(=O)NCCCCCCC(=O)[O-]

2.2 Molecular Formula

C14H22NO3-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
252.33 g/mol
Property Name
XLogP3-AA
Property Value
2.8
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
252.15996856 g/mol
Property Name
Monoisotopic Mass
Property Value
252.15996856 g/mol
Property Name
Topological Polar Surface Area
Property Value
69.2 A^2
Property Name
Heavy Atom Count
Property Value
18
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
294
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
1
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS