4-[(2S)-6-methyl-4-oxohept-5-en-2-yl]benzoic acid

C15H18O3 — CID 162933956

IUPAC4-[(2S)-6-methyl-4-oxohept-5-en-2-yl]benzoic acid
SMILESCC(C)=CC(=O)C[C@H](C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C15H18O3/c1-10(2)8-14(16)9-11(3)12-4-6-13(7-5-12)15(17)18/h4-8,11H,9H2,1-3H3,(H,17,18)/t11-/m0/s1
InChIKeyKXTXCSBHGZDHPM-NSHDSACASA-N
MW246.31 g/mol
LogP3.41
Rot. Bonds5

About 4-[(2S)-6-methyl-4-oxohept-5-en-2-yl]benzoic acid

4-[(2S)-6-methyl-4-oxohept-5-en-2-yl]benzoic acid (PubChem CID 162933956) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is 4-[(2S)-6-methyl-4-oxohept-5-en-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[(2S)-6-methyl-4-oxohept-5-en-2-yl]benzoic acid
PubChem CID162933956
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name4-[(2S)-6-methyl-4-oxohept-5-en-2-yl]benzoic acid
SMILESCC(C)=CC(=O)C[C@H](C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C15H18O3/c1-10(2)8-14(16)9-11(3)12-4-6-13(7-5-12)15(17)18/h4-8,11H,9H2,1-3H3,(H,17,18)/t11-/m0/s1
InChIKeyKXTXCSBHGZDHPM-NSHDSACASA-N
XLogP3.41
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(6S)-6-[4-(hydroxymethyl)phenyl]-2-methylhept-2-en-4-one
CID 177484768
6-(3-hydroxy-4-methylphenyl)-2-methylhept-2-en-4-one
CID 15858385
(6S)-6-(4-hydroxy-3-methylphenyl)-2-methylhept-2-en-4-one
CID 16743815
4-[(E,2R)-5-methoxypent-4-en-2-yl]benzoic acid
CID 125468772
4-propan-2-ylbenzoic acid;hydrochloride
CID 70157848
copper 4-propan-2-ylbenzoic acid
CID 54605006
ethane-1,1-diol;terephthalic acid
CID 68971815
4-[4-(4-carboxyphenyl)-3-oxopentan-2-yl]benzoic acid
CID 67705641
acetic acid;terephthalic acid
CID 158530154
4-(5-nitropent-4-en-2-yl)benzoic acid
CID 70206234
4-[(2E)-6-methyl-4-oxohepta-2,5-dien-2-yl]benzoic acid
CID 5316894
N-hydroxy-4-[(2S,6R)-4-oxo-6-phenylheptan-2-yl]benzamide
CID 58417651

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-6-methyl-4-oxohept-5-en-2-yl]benzoic acid?
The IUPAC name of 4-[(2S)-6-methyl-4-oxohept-5-en-2-yl]benzoic acid (CID 162933956) is 4-[(2S)-6-methyl-4-oxohept-5-en-2-yl]benzoic acid.
What is the SMILES notation for 4-[(2S)-6-methyl-4-oxohept-5-en-2-yl]benzoic acid?
The canonical SMILES for 4-[(2S)-6-methyl-4-oxohept-5-en-2-yl]benzoic acid is CC(C)=CC(=O)C[C@H](C)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(2S)-6-methyl-4-oxohept-5-en-2-yl]benzoic acid?
The InChIKey is KXTXCSBHGZDHPM-NSHDSACASA-N. The full InChI is InChI=1S/C15H18O3/c1-10(2)8-14(16)9-11(3)12-4-6-13(7-5-12)15(17)18/h4-8,11H,9H2,1-3H3,(H,17,18)/t11-/m0/s1.
What are the key properties of 4-[(2S)-6-methyl-4-oxohept-5-en-2-yl]benzoic acid?
4-[(2S)-6-methyl-4-oxohept-5-en-2-yl]benzoic acid has a molecular weight of 246.31 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-6-methyl-4-oxohept-5-en-2-yl]benzoic acid is sourced from PubChem (CID 162933956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).