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

C16H20O4 — CID 173480212

IUPAC5-(2-hydroxy-1,3-dimethyl-5-oxo-2-bicyclo[4.1.0]hept-3-enyl)-2,3-dimethylpenta-2,4-dienoic acid
SMILESCC1=CC(=O)C2CC2(C)C1(O)C=CC(C)=C(C)C(=O)O
InChIInChI=1S/C16H20O4/c1-9(11(3)14(18)19)5-6-16(20)10(2)7-13(17)12-8-15(12,16)4/h5-7,12,20H,8H2,1-4H3,(H,18,19)
InChIKeyAUBNWGULHDYXCY-UHFFFAOYSA-N
MW276.33 g/mol
LogP2.25
Rot. Bonds3

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

5-(2-hydroxy-1,3-dimethyl-5-oxo-2-bicyclo[4.1.0]hept-3-enyl)-2,3-dimethylpenta-2,4-dienoic acid (PubChem CID 173480212) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is 5-(2-hydroxy-1,3-dimethyl-5-oxo-2-bicyclo[4.1.0]hept-3-enyl)-2,3-dimethylpenta-2,4-dienoic acid.

Molecular Properties

Compound Name5-(2-hydroxy-1,3-dimethyl-5-oxo-2-bicyclo[4.1.0]hept-3-enyl)-2,3-dimethylpenta-2,4-dienoic acid
PubChem CID173480212
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name5-(2-hydroxy-1,3-dimethyl-5-oxo-2-bicyclo[4.1.0]hept-3-enyl)-2,3-dimethylpenta-2,4-dienoic acid
SMILESCC1=CC(=O)C2CC2(C)C1(O)C=CC(C)=C(C)C(=O)O
InChIInChI=1S/C16H20O4/c1-9(11(3)14(18)19)5-6-16(20)10(2)7-13(17)12-8-15(12,16)4/h5-7,12,20H,8H2,1-4H3,(H,18,19)
InChIKeyAUBNWGULHDYXCY-UHFFFAOYSA-N
XLogP2.25
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.25
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

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-(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
(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
(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
(2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
CID 172867399
(6R)-3-methyl-6-[(2R)-2-methyloxiran-2-yl]cyclohex-2-en-1-one
CID 10773377
(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-[(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
(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

Frequently Asked Questions

What is the IUPAC name of 5-(2-hydroxy-1,3-dimethyl-5-oxo-2-bicyclo[4.1.0]hept-3-enyl)-2,3-dimethylpenta-2,4-dienoic acid?
The IUPAC name of 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) is 5-(2-hydroxy-1,3-dimethyl-5-oxo-2-bicyclo[4.1.0]hept-3-enyl)-2,3-dimethylpenta-2,4-dienoic acid.
What is the SMILES notation for 5-(2-hydroxy-1,3-dimethyl-5-oxo-2-bicyclo[4.1.0]hept-3-enyl)-2,3-dimethylpenta-2,4-dienoic acid?
The canonical SMILES for 5-(2-hydroxy-1,3-dimethyl-5-oxo-2-bicyclo[4.1.0]hept-3-enyl)-2,3-dimethylpenta-2,4-dienoic acid is CC1=CC(=O)C2CC2(C)C1(O)C=CC(C)=C(C)C(=O)O.
What is the InChIKey of 5-(2-hydroxy-1,3-dimethyl-5-oxo-2-bicyclo[4.1.0]hept-3-enyl)-2,3-dimethylpenta-2,4-dienoic acid?
The InChIKey is AUBNWGULHDYXCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4/c1-9(11(3)14(18)19)5-6-16(20)10(2)7-13(17)12-8-15(12,16)4/h5-7,12,20H,8H2,1-4H3,(H,18,19).
What are the key properties of 5-(2-hydroxy-1,3-dimethyl-5-oxo-2-bicyclo[4.1.0]hept-3-enyl)-2,3-dimethylpenta-2,4-dienoic acid?
5-(2-hydroxy-1,3-dimethyl-5-oxo-2-bicyclo[4.1.0]hept-3-enyl)-2,3-dimethylpenta-2,4-dienoic acid has a molecular weight of 276.33 g/mol, XLogP of 2.25, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-hydroxy-1,3-dimethyl-5-oxo-2-bicyclo[4.1.0]hept-3-enyl)-2,3-dimethylpenta-2,4-dienoic acid is sourced from PubChem (CID 173480212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).