2-[(1E,3E)-4-carboxy-3-methylbuta-1,3-dienyl]-1,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylic acid

C15H18O5 — CID 6446851

IUPAC2-[(1E,3E)-4-carboxy-3-methylbuta-1,3-dienyl]-1,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylic acid
SMILESCC1=C(/C=C/C(C)=C/C(=O)O)C(C)(C(=O)O)CCC1=O
InChIInChI=1S/C15H18O5/c1-9(8-13(17)18)4-5-11-10(2)12(16)6-7-15(11,3)14(19)20/h4-5,8H,6-7H2,1-3H3,(H,17,18)(H,19,20)/b5-4+,9-8+
InChIKeyHEBSGHDZJRSUDU-KQWYESAVSA-N
MW278.30 g/mol
LogP2.34
Rot. Bonds4

About 2-[(1E,3E)-4-carboxy-3-methylbuta-1,3-dienyl]-1,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylic acid

2-[(1E,3E)-4-carboxy-3-methylbuta-1,3-dienyl]-1,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylic acid (PubChem CID 6446851) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is 2-[(1E,3E)-4-carboxy-3-methylbuta-1,3-dienyl]-1,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name2-[(1E,3E)-4-carboxy-3-methylbuta-1,3-dienyl]-1,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylic acid
PubChem CID6446851
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Name2-[(1E,3E)-4-carboxy-3-methylbuta-1,3-dienyl]-1,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylic acid
SMILESCC1=C(/C=C/C(C)=C/C(=O)O)C(C)(C(=O)O)CCC1=O
InChIInChI=1S/C15H18O5/c1-9(8-13(17)18)4-5-11-10(2)12(16)6-7-15(11,3)14(19)20/h4-5,8H,6-7H2,1-3H3,(H,17,18)(H,19,20)/b5-4+,9-8+
InChIKeyHEBSGHDZJRSUDU-KQWYESAVSA-N
XLogP2.34
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(1E,3E)-4-carboxy-3-methylbuta-1,3-dienyl]-1,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(1S,2S,3R)-3-acetyl-2-[(E)-4-carboxypent-3-enyl]-2-methylcyclobutane-1-carboxylic acid
CID 155553571
2-Cyclohexene-1-carboxylic acid, 2-(5-ethoxy-3-methyl-5-oxo-1,3-pentadienyl)-1,3-dimethyl-4-oxo-, ethyl ester, (E,E)-
CID 5466577
(7S,9aS)-7,9a-dimethyl-3-oxo-8,9-dihydro-7H-benzo[7]annulene-6-carboxylic acid
CID 145966289
Methyl 2-((1E),(3Z)-3-methyl-7-oxoocta-1,3-dienyl)-1,3-dimethyl-4-oxocyclohex-2-enyl-1-carboxylate
CID 13871791
4-(Hydroxymethyl)-3-(5-hydroxy-3-methylpenta-1,3-dienyl)-2,4-dimethylcyclohex-2-en-1-one
CID 162884130
(2Z,4E)-5-[(1S)-2-ethyl-1-hydroxy-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
CID 44440699
Methyl trisporate B
CID 5363311
methyl (1S)-1,3-dimethyl-2-[(1E,3Z)-3-methyl-7-oxoocta-1,3-dienyl]-4-oxocyclohex-2-ene-1-carboxylate
CID 13871792
Apotrisporol
CID 101536859
Ochracene G
CID 132487833
7-(3-Butanonyl)-6,6-dimethyl-2-cyclohex-4-none-2-carboxylic acid
CID 139584793
Apotrisporol C
CID 139588523

Frequently Asked Questions

What is the IUPAC name of 2-[(1E,3E)-4-carboxy-3-methylbuta-1,3-dienyl]-1,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylic acid?
The IUPAC name of 2-[(1E,3E)-4-carboxy-3-methylbuta-1,3-dienyl]-1,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylic acid (CID 6446851) is 2-[(1E,3E)-4-carboxy-3-methylbuta-1,3-dienyl]-1,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylic acid.
What is the SMILES notation for 2-[(1E,3E)-4-carboxy-3-methylbuta-1,3-dienyl]-1,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylic acid?
The canonical SMILES for 2-[(1E,3E)-4-carboxy-3-methylbuta-1,3-dienyl]-1,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylic acid is CC1=C(/C=C/C(C)=C/C(=O)O)C(C)(C(=O)O)CCC1=O.
What is the InChIKey of 2-[(1E,3E)-4-carboxy-3-methylbuta-1,3-dienyl]-1,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylic acid?
The InChIKey is HEBSGHDZJRSUDU-KQWYESAVSA-N. The full InChI is InChI=1S/C15H18O5/c1-9(8-13(17)18)4-5-11-10(2)12(16)6-7-15(11,3)14(19)20/h4-5,8H,6-7H2,1-3H3,(H,17,18)(H,19,20)/b5-4+,9-8+.
What are the key properties of 2-[(1E,3E)-4-carboxy-3-methylbuta-1,3-dienyl]-1,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylic acid?
2-[(1E,3E)-4-carboxy-3-methylbuta-1,3-dienyl]-1,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylic acid has a molecular weight of 278.30 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E,3E)-4-carboxy-3-methylbuta-1,3-dienyl]-1,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylic acid is sourced from PubChem (CID 6446851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).