2-ethyl-5-(2-hydroxy-1,3-dimethyl-5-oxo-2-bicyclo[4.1.0]hept-3-enyl)-3-methylpenta-2,4-dienoic acid

C17H22O4 — CID 173480239

IUPAC2-ethyl-5-(2-hydroxy-1,3-dimethyl-5-oxo-2-bicyclo[4.1.0]hept-3-enyl)-3-methylpenta-2,4-dienoic acid
SMILESCCC(C(=O)O)=C(C)C=CC1(O)C(C)=CC(=O)C2CC21C
InChIInChI=1S/C17H22O4/c1-5-12(15(19)20)10(2)6-7-17(21)11(3)8-14(18)13-9-16(13,17)4/h6-8,13,21H,5,9H2,1-4H3,(H,19,20)
InChIKeyRIILCUIMKSHBRS-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.64
Rot. Bonds4

About 2-ethyl-5-(2-hydroxy-1,3-dimethyl-5-oxo-2-bicyclo[4.1.0]hept-3-enyl)-3-methylpenta-2,4-dienoic acid

2-ethyl-5-(2-hydroxy-1,3-dimethyl-5-oxo-2-bicyclo[4.1.0]hept-3-enyl)-3-methylpenta-2,4-dienoic acid (PubChem CID 173480239) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is 2-ethyl-5-(2-hydroxy-1,3-dimethyl-5-oxo-2-bicyclo[4.1.0]hept-3-enyl)-3-methylpenta-2,4-dienoic acid.

Molecular Properties

Compound Name2-ethyl-5-(2-hydroxy-1,3-dimethyl-5-oxo-2-bicyclo[4.1.0]hept-3-enyl)-3-methylpenta-2,4-dienoic acid
PubChem CID173480239
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name2-ethyl-5-(2-hydroxy-1,3-dimethyl-5-oxo-2-bicyclo[4.1.0]hept-3-enyl)-3-methylpenta-2,4-dienoic acid
SMILESCCC(C(=O)O)=C(C)C=CC1(O)C(C)=CC(=O)C2CC21C
InChIInChI=1S/C17H22O4/c1-5-12(15(19)20)10(2)6-7-17(21)11(3)8-14(18)13-9-16(13,17)4/h6-8,13,21H,5,9H2,1-4H3,(H,19,20)
InChIKeyRIILCUIMKSHBRS-UHFFFAOYSA-N
XLogP2.64
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.64
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-ethyl-5-(2-hydroxy-1,3-dimethyl-5-oxo-2-bicyclo[4.1.0]hept-3-enyl)-3-methylpenta-2,4-dienoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(2-hydroxy-1,3-dimethyl-5-oxo-2-bicyclo[4.1.0]hept-3-enyl)-2,3-dimethylpenta-2,4-dienoic acid
CID 173480212
(2Z,4E)-5-(2-hydroxy-1,3-dimethyl-5-oxo-2-bicyclo[4.1.0]hept-3-enyl)-3-methylpenta-2,4-dienoic acid
CID 89052172
(2Z,4E)-5-[(1S,2S,6R)-2-hydroxy-1,3-dimethyl-5-oxo-2-bicyclo[4.1.0]hept-3-enyl]-3-methylpenta-2,4-dienoic acid
CID 10539399
(2Z)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methyl-2-prop-2-ynylpenta-2,4-dienoic acid
CID 122703981
(2E,4E)-2-fluoro-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
CID 15818720
2-ethyl-3-[2-(8-hydroxy-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl)ethenyl]hex-2-enoic acid
CID 173480232
(2Z,4E)-5-[(1R,6R)-6-ethyl-1-hydroxy-2,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
CID 177448491
(2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
CID 172867399
(2Z,4E)-5-[(1S,6R)-6-(fluoromethyl)-1-hydroxy-2,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
CID 10731592
(2Z,4E)-5-(6-ethynyl-1-hydroxy-2,6-dimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid
CID 89052205
(2Z,4E)-5-[(1R)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate
CID 7251167
(4S,6S)-4-acetyl-4-hydroxy-3,6-dimethylcyclohex-2-en-1-one
CID 164670586

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-(2-hydroxy-1,3-dimethyl-5-oxo-2-bicyclo[4.1.0]hept-3-enyl)-3-methylpenta-2,4-dienoic acid?
The IUPAC name of 2-ethyl-5-(2-hydroxy-1,3-dimethyl-5-oxo-2-bicyclo[4.1.0]hept-3-enyl)-3-methylpenta-2,4-dienoic acid (CID 173480239) is 2-ethyl-5-(2-hydroxy-1,3-dimethyl-5-oxo-2-bicyclo[4.1.0]hept-3-enyl)-3-methylpenta-2,4-dienoic acid.
What is the SMILES notation for 2-ethyl-5-(2-hydroxy-1,3-dimethyl-5-oxo-2-bicyclo[4.1.0]hept-3-enyl)-3-methylpenta-2,4-dienoic acid?
The canonical SMILES for 2-ethyl-5-(2-hydroxy-1,3-dimethyl-5-oxo-2-bicyclo[4.1.0]hept-3-enyl)-3-methylpenta-2,4-dienoic acid is CCC(C(=O)O)=C(C)C=CC1(O)C(C)=CC(=O)C2CC21C.
What is the InChIKey of 2-ethyl-5-(2-hydroxy-1,3-dimethyl-5-oxo-2-bicyclo[4.1.0]hept-3-enyl)-3-methylpenta-2,4-dienoic acid?
The InChIKey is RIILCUIMKSHBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O4/c1-5-12(15(19)20)10(2)6-7-17(21)11(3)8-14(18)13-9-16(13,17)4/h6-8,13,21H,5,9H2,1-4H3,(H,19,20).
What are the key properties of 2-ethyl-5-(2-hydroxy-1,3-dimethyl-5-oxo-2-bicyclo[4.1.0]hept-3-enyl)-3-methylpenta-2,4-dienoic acid?
2-ethyl-5-(2-hydroxy-1,3-dimethyl-5-oxo-2-bicyclo[4.1.0]hept-3-enyl)-3-methylpenta-2,4-dienoic acid has a molecular weight of 290.36 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-(2-hydroxy-1,3-dimethyl-5-oxo-2-bicyclo[4.1.0]hept-3-enyl)-3-methylpenta-2,4-dienoic acid is sourced from PubChem (CID 173480239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).