6-methyl-2-phenylhepta-2,5-dienoic acid

C14H16O2 — CID 67553711

IUPAC6-methyl-2-phenylhepta-2,5-dienoic acid
SMILESCC(C)=CCC=C(C(=O)O)c1ccccc1
InChIInChI=1S/C14H16O2/c1-11(2)7-6-10-13(14(15)16)12-8-4-3-5-9-12/h3-5,7-10H,6H2,1-2H3,(H,15,16)
InChIKeyZQGXWTIVLPPZCA-UHFFFAOYSA-N
MW216.28 g/mol
LogP3.51
Rot. Bonds4

About 6-methyl-2-phenylhepta-2,5-dienoic acid

6-methyl-2-phenylhepta-2,5-dienoic acid (PubChem CID 67553711) has the molecular formula C14H16O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is 6-methyl-2-phenylhepta-2,5-dienoic acid.

Molecular Properties

Compound Name6-methyl-2-phenylhepta-2,5-dienoic acid
PubChem CID67553711
Molecular FormulaC14H16O2
Molecular Weight216.28 g/mol
Exact Mass216.12
IUPAC Name6-methyl-2-phenylhepta-2,5-dienoic acid
SMILESCC(C)=CCC=C(C(=O)O)c1ccccc1
InChIInChI=1S/C14H16O2/c1-11(2)7-6-10-13(14(15)16)12-8-4-3-5-9-12/h3-5,7-10H,6H2,1-2H3,(H,15,16)
InChIKeyZQGXWTIVLPPZCA-UHFFFAOYSA-N
XLogP3.51
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-imino-2-phenylhexa-2,5-dienoic acid
CID 173348694
3-phenylhex-3-en-2-one
CID 130637770
5-cyano-2-phenylpent-2-enoic acid
CID 174911991
2-phenylhexacos-2-enedioic acid
CID 150773917
(E)-1,2-diphenylpent-2-en-1-one
CID 14568344
N'-(3-methylbut-2-enyl)benzohydrazide
CID 11195067
2-hydroxy-5-phenylhexa-2,4-dienedioic acid
CID 71424281
(E)-4-oxo-2-phenyl-4-sulfanylbut-2-enoic acid
CID 87803476
(Z)-4-(methylamino)-4-oxo-2-phenylbut-2-enoic acid;(E)-4-(methylamino)-4-oxo-2-phenylbut-2-enoic acid
CID 44889659
(Z)-3-cyano-2-phenylprop-2-enoic acid
CID 18415171
2,8-diphenylnona-2,7-dien-5-one
CID 139864359
benzoic acid;N,6-dimethylhept-5-en-2-amine
CID 138630133

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-phenylhepta-2,5-dienoic acid?
The IUPAC name of 6-methyl-2-phenylhepta-2,5-dienoic acid (CID 67553711) is 6-methyl-2-phenylhepta-2,5-dienoic acid.
What is the SMILES notation for 6-methyl-2-phenylhepta-2,5-dienoic acid?
The canonical SMILES for 6-methyl-2-phenylhepta-2,5-dienoic acid is CC(C)=CCC=C(C(=O)O)c1ccccc1.
What is the InChIKey of 6-methyl-2-phenylhepta-2,5-dienoic acid?
The InChIKey is ZQGXWTIVLPPZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O2/c1-11(2)7-6-10-13(14(15)16)12-8-4-3-5-9-12/h3-5,7-10H,6H2,1-2H3,(H,15,16).
What are the key properties of 6-methyl-2-phenylhepta-2,5-dienoic acid?
6-methyl-2-phenylhepta-2,5-dienoic acid has a molecular weight of 216.28 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-phenylhepta-2,5-dienoic acid is sourced from PubChem (CID 67553711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).