4-phenylhex-5-enoate

C12H13O2- — CID 140706037

IUPAC4-phenylhex-5-enoate
SMILESC=CC(CCC(=O)[O-])c1ccccc1
InChIInChI=1S/C12H14O2/c1-2-10(8-9-12(13)14)11-6-4-3-5-7-11/h2-7,10H,1,8-9H2,(H,13,14)/p-1
InChIKeyHWUILPAXSFDEOZ-UHFFFAOYSA-M
MW189.23 g/mol
LogP1.49
Rot. Bonds5

About 4-phenylhex-5-enoate

4-phenylhex-5-enoate (PubChem CID 140706037) has the molecular formula C12H13O2- and a molecular weight of 189.23 g/mol. Its IUPAC name is 4-phenylhex-5-enoate.

Molecular Properties

Compound Name4-phenylhex-5-enoate
PubChem CID140706037
Molecular FormulaC12H13O2-
Molecular Weight189.23 g/mol
Exact Mass189.09
IUPAC Name4-phenylhex-5-enoate
SMILESC=CC(CCC(=O)[O-])c1ccccc1
InChIInChI=1S/C12H14O2/c1-2-10(8-9-12(13)14)11-6-4-3-5-7-11/h2-7,10H,1,8-9H2,(H,13,14)/p-1
InChIKeyHWUILPAXSFDEOZ-UHFFFAOYSA-M
XLogP1.49
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.23
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

6-phenyloct-7-enoic acid
CID 118941596
(3S)-3-phenylpent-4-enoic acid
CID 92981953
[(3R)-3-phenylpent-4-enyl]benzene
CID 134979381
(3S)-N-methyl-3-phenylpent-4-en-1-amine
CID 143676843
methyl (3S)-3-phenylpent-4-enoate
CID 10511884
(4R)-4-azaniumylhex-5-enoate
CID 15871347
2-phenylbut-3-en-1-amine;hydrochloride
CID 23037991
(5R)-5-hydroxy-4-oxo-5-phenylpentanoate
CID 102191260
diethyl 2-(2-phenylbut-3-enyl)propanedioate
CID 102386384
2-(3-phenylpent-4-enoxy)prop-2-enylbenzene
CID 134879445
sodium 3-amino-3-phenylpropanoate
CID 67838286
5-imino-4-phenylpentanoic acid
CID 91239017

Frequently Asked Questions

What is the IUPAC name of 4-phenylhex-5-enoate?
The IUPAC name of 4-phenylhex-5-enoate (CID 140706037) is 4-phenylhex-5-enoate.
What is the SMILES notation for 4-phenylhex-5-enoate?
The canonical SMILES for 4-phenylhex-5-enoate is C=CC(CCC(=O)[O-])c1ccccc1.
What is the InChIKey of 4-phenylhex-5-enoate?
The InChIKey is HWUILPAXSFDEOZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H14O2/c1-2-10(8-9-12(13)14)11-6-4-3-5-7-11/h2-7,10H,1,8-9H2,(H,13,14)/p-1.
What are the key properties of 4-phenylhex-5-enoate?
4-phenylhex-5-enoate has a molecular weight of 189.23 g/mol, XLogP of 1.49, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylhex-5-enoate is sourced from PubChem (CID 140706037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).