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1-Phenylprop-1-en-1-olate

PubChem CID
102057736
Structure
1-Phenylprop-1-en-1-olate_small.png
1-Phenylprop-1-en-1-olate_3D_Structure.png
Molecular Formula
Molecular Weight
133.17 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2015-12-24
  • Modify:
    2024-12-07

1 Structures

1.1 2D Structure

Chemical Structure Depiction
1-Phenylprop-1-en-1-olate.png

1.2 3D Conformer

1.3 Crystal Structures

COD records with this CID as component

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-phenylprop-1-en-1-olate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C9H10O/c1-2-9(10)8-6-4-3-5-7-8/h2-7,10H,1H3/p-1
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

HJZGVINDDKDVJZ-UHFFFAOYSA-M
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.4 SMILES

CC=C(C1=CC=CC=C1)[O-]
Computed by OEChem 2.3.0 (PubChem release 2021.05.07)

2.2 Molecular Formula

C9H9O-
Computed by PubChem 2.1 (PubChem release 2021.05.07)

2.3 Other Identifiers

2.3.1 Nikkaji Number

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
133.17 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
3
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
133.065339906 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
133.065339906 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
23.1Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
10
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
-1
Reference
Computed by PubChem
Property Name
Complexity
Property Value
121
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
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
0
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
1
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 2021.05.07)

5 Information Sources

  1. Crystallography Open Database (COD)
    LICENSE
    All data in the COD and the database itself are dedicated to the public domain and licensed under the CC0 License. Users of the data should acknowledge the original authors of the structural data.
    https://creativecommons.org/publicdomain/zero/1.0/
  2. Japan Chemical Substance Dictionary (Nikkaji)
  3. PubChem
  4. NCBI
CONTENTS