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

C15H18O4 — CID 89052172

IUPAC(2Z,4E)-5-(2-hydroxy-1,3-dimethyl-5-oxo-2-bicyclo[4.1.0]hept-3-enyl)-3-methylpenta-2,4-dienoic acid
SMILESCC1=CC(=O)C2CC2(C)C1(O)/C=C/C(C)=C\C(=O)O
InChIInChI=1S/C15H18O4/c1-9(6-13(17)18)4-5-15(19)10(2)7-12(16)11-8-14(11,15)3/h4-7,11,19H,8H2,1-3H3,(H,17,18)/b5-4+,9-6-
InChIKeyHFWFLWSKSVJXJC-WEHQGULRSA-N
MW262.31 g/mol
LogP1.86
Rot. Bonds3

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

(2Z,4E)-5-(2-hydroxy-1,3-dimethyl-5-oxo-2-bicyclo[4.1.0]hept-3-enyl)-3-methylpenta-2,4-dienoic acid (PubChem CID 89052172) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is (2Z,4E)-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 Name(2Z,4E)-5-(2-hydroxy-1,3-dimethyl-5-oxo-2-bicyclo[4.1.0]hept-3-enyl)-3-methylpenta-2,4-dienoic acid
PubChem CID89052172
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Name(2Z,4E)-5-(2-hydroxy-1,3-dimethyl-5-oxo-2-bicyclo[4.1.0]hept-3-enyl)-3-methylpenta-2,4-dienoic acid
SMILESCC1=CC(=O)C2CC2(C)C1(O)/C=C/C(C)=C\C(=O)O
InChIInChI=1S/C15H18O4/c1-9(6-13(17)18)4-5-15(19)10(2)7-12(16)11-8-14(11,15)3/h4-7,11,19H,8H2,1-3H3,(H,17,18)/b5-4+,9-6-
InChIKeyHFWFLWSKSVJXJC-WEHQGULRSA-N
XLogP1.86
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.86
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'}

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Related Compounds

(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
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
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
(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-(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,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,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-[(1R,2R,6S)-2-hydroxy-1,3,3-trimethyl-5-oxo-2-bicyclo[4.1.0]heptanyl]-3-methylpenta-2,4-dienoic acid
CID 10683995
(2Z,4E)-5-[(1S)-2-(difluoromethyl)-1-hydroxy-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
CID 102427193
(2Z,4E)-5-[(1R)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate
CID 7251167
methyl (2E,4E)-5-[(1R)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate
CID 15608922
(2Z,4E)-3-methyl-5-[(1R,2R,3R,5S,8S)-2,3,8-trihydroxy-1,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-8-yl]penta-2,4-dienoic acid
CID 11243879

Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-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 (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) is (2Z,4E)-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 (2Z,4E)-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 (2Z,4E)-5-(2-hydroxy-1,3-dimethyl-5-oxo-2-bicyclo[4.1.0]hept-3-enyl)-3-methylpenta-2,4-dienoic acid is CC1=CC(=O)C2CC2(C)C1(O)/C=C/C(C)=C\C(=O)O.
What is the InChIKey of (2Z,4E)-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 HFWFLWSKSVJXJC-WEHQGULRSA-N. The full InChI is InChI=1S/C15H18O4/c1-9(6-13(17)18)4-5-15(19)10(2)7-12(16)11-8-14(11,15)3/h4-7,11,19H,8H2,1-3H3,(H,17,18)/b5-4+,9-6-.
What are the key properties of (2Z,4E)-5-(2-hydroxy-1,3-dimethyl-5-oxo-2-bicyclo[4.1.0]hept-3-enyl)-3-methylpenta-2,4-dienoic acid?
(2Z,4E)-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 262.31 g/mol, XLogP of 1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-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 89052172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).