4-(6-methyl-1-oxo-1-phenylhept-5-en-3-yl)benzoic acid

C21H22O3 — CID 134948224

IUPAC4-(6-methyl-1-oxo-1-phenylhept-5-en-3-yl)benzoic acid
SMILESCC(C)=CCC(CC(=O)c1ccccc1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C21H22O3/c1-15(2)8-9-19(14-20(22)17-6-4-3-5-7-17)16-10-12-18(13-11-16)21(23)24/h3-8,10-13,19H,9,14H2,1-2H3,(H,23,24)
InChIKeyQAKSXBALKPKOCE-UHFFFAOYSA-N
MW322.40 g/mol
LogP5.10
Rot. Bonds7

About 4-(6-methyl-1-oxo-1-phenylhept-5-en-3-yl)benzoic acid

4-(6-methyl-1-oxo-1-phenylhept-5-en-3-yl)benzoic acid (PubChem CID 134948224) has the molecular formula C21H22O3 and a molecular weight of 322.40 g/mol. Its IUPAC name is 4-(6-methyl-1-oxo-1-phenylhept-5-en-3-yl)benzoic acid.

Molecular Properties

Compound Name4-(6-methyl-1-oxo-1-phenylhept-5-en-3-yl)benzoic acid
PubChem CID134948224
Molecular FormulaC21H22O3
Molecular Weight322.40 g/mol
Exact Mass322.16
IUPAC Name4-(6-methyl-1-oxo-1-phenylhept-5-en-3-yl)benzoic acid
SMILESCC(C)=CCC(CC(=O)c1ccccc1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C21H22O3/c1-15(2)8-9-19(14-20(22)17-6-4-3-5-7-17)16-10-12-18(13-11-16)21(23)24/h3-8,10-13,19H,9,14H2,1-2H3,(H,23,24)
InChIKeyQAKSXBALKPKOCE-UHFFFAOYSA-N
XLogP5.10
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.40
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-1-phenyl-3-thiophen-2-ylhept-5-en-1-one
CID 134966696
(3S)-1,3-diphenylhex-5-en-1-one
CID 11288162
(3R)-3-(4-bromophenyl)-1-phenylpentan-1-one
CID 102486648
7-oxo-5,7-diphenylhept-2-enoic acid
CID 71390061
(3R)-1,3-diphenylpentan-1-one
CID 11042799
3-(4-chlorophenyl)-1-phenylpentan-1-one
CID 11391641
(3S)-1-(4-chlorophenyl)-3-phenylhexane-1,5-dione
CID 46242276
(3R)-7-methyl-1,3,5-triphenylocta-5,6-dien-1-one
CID 101258032
5-hydroxy-1,3,5-triphenylpentan-1-one
CID 11727250
14-bromo-1,3-diphenyltetradecan-1-one
CID 135391784
(3R)-4-(4-tert-butylphenyl)-1,3-diphenylbutan-1-one
CID 101258013
(3R)-1,3-diphenylpentane-1,4-dione
CID 90658388

Frequently Asked Questions

What is the IUPAC name of 4-(6-methyl-1-oxo-1-phenylhept-5-en-3-yl)benzoic acid?
The IUPAC name of 4-(6-methyl-1-oxo-1-phenylhept-5-en-3-yl)benzoic acid (CID 134948224) is 4-(6-methyl-1-oxo-1-phenylhept-5-en-3-yl)benzoic acid.
What is the SMILES notation for 4-(6-methyl-1-oxo-1-phenylhept-5-en-3-yl)benzoic acid?
The canonical SMILES for 4-(6-methyl-1-oxo-1-phenylhept-5-en-3-yl)benzoic acid is CC(C)=CCC(CC(=O)c1ccccc1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(6-methyl-1-oxo-1-phenylhept-5-en-3-yl)benzoic acid?
The InChIKey is QAKSXBALKPKOCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O3/c1-15(2)8-9-19(14-20(22)17-6-4-3-5-7-17)16-10-12-18(13-11-16)21(23)24/h3-8,10-13,19H,9,14H2,1-2H3,(H,23,24).
What are the key properties of 4-(6-methyl-1-oxo-1-phenylhept-5-en-3-yl)benzoic acid?
4-(6-methyl-1-oxo-1-phenylhept-5-en-3-yl)benzoic acid has a molecular weight of 322.40 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-methyl-1-oxo-1-phenylhept-5-en-3-yl)benzoic acid is sourced from PubChem (CID 134948224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).