3-methyl-5-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)penta-2,4-dienoic acid

C15H20O3 — CID 75579748

IUPAC3-methyl-5-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)penta-2,4-dienoic acid
SMILESCC(C=CC1C(C)=CC(=O)CC1(C)C)=CC(=O)O
InChIInChI=1S/C15H20O3/c1-10(7-14(17)18)5-6-13-11(2)8-12(16)9-15(13,3)4/h5-8,13H,9H2,1-4H3,(H,17,18)
InChIKeyFCRACOPGPMPSHN-UHFFFAOYSA-N
MW248.32 g/mol
LogP3.13
Rot. Bonds3

About 3-methyl-5-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)penta-2,4-dienoic acid

3-methyl-5-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)penta-2,4-dienoic acid (PubChem CID 75579748) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is 3-methyl-5-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)penta-2,4-dienoic acid.

Molecular Properties

Compound Name3-methyl-5-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)penta-2,4-dienoic acid
PubChem CID75579748
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name3-methyl-5-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)penta-2,4-dienoic acid
SMILESCC(C=CC1C(C)=CC(=O)CC1(C)C)=CC(=O)O
InChIInChI=1S/C15H20O3/c1-10(7-14(17)18)5-6-13-11(2)8-12(16)9-15(13,3)4/h5-8,13H,9H2,1-4H3,(H,17,18)
InChIKeyFCRACOPGPMPSHN-UHFFFAOYSA-N
XLogP3.13
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-methyl-5-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)penta-2,4-dienoic acid with MolForge

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Related Compounds

4-[(1E,3E,5E,7E,9E,11E,13E,15E)-16-hydroxy-3,7,12-trimethylhexadeca-1,3,5,7,9,11,13,15-octaenyl]-3,5,5-trimethylcyclohex-2-en-1-one
CID 87508618
3,5,5-trimethyl-4-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-2-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one
CID 123158227
(E)-3-methyl-5-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)pent-2-enoic acid
CID 139591345
(2Z,4E)-5-[(1S,6R)-2,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
CID 118146857
[(E,2R)-4-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]but-3-en-2-yl] acetate
CID 93483123
(4R)-4-[(E,3S)-3,4-dihydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one
CID 636972
(2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
CID 172867399
4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one
CID 566734
4-[(3E,5E,7E,9E,11E,13E,15E,17E)-3-(hydroxymethyl)-7,12,16-trimethyl-2-oxo-18-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]octadeca-3,5,7,9,11,13,15,17-octaenyl]-3,5,5-trimethylcyclohex-3-en-1-one
CID 132610070
4-(5-hydroxy-3-methylpenta-2,4-dienyl)-3,5,5-trimethylcyclohex-2-en-1-one
CID 88738434
(2Z,4E)-3-methyl-5-[(1R,4S)-2,6,6-trimethyl-4-[3-[4-(pentafluoro-λ6-sulfanyl)phenyl]prop-2-ynoxy]cyclohex-2-en-1-yl]penta-2,4-dienoic acid
CID 131979053
(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

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)penta-2,4-dienoic acid?
The IUPAC name of 3-methyl-5-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)penta-2,4-dienoic acid (CID 75579748) is 3-methyl-5-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)penta-2,4-dienoic acid.
What is the SMILES notation for 3-methyl-5-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)penta-2,4-dienoic acid?
The canonical SMILES for 3-methyl-5-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)penta-2,4-dienoic acid is CC(C=CC1C(C)=CC(=O)CC1(C)C)=CC(=O)O.
What is the InChIKey of 3-methyl-5-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)penta-2,4-dienoic acid?
The InChIKey is FCRACOPGPMPSHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-10(7-14(17)18)5-6-13-11(2)8-12(16)9-15(13,3)4/h5-8,13H,9H2,1-4H3,(H,17,18).
What are the key properties of 3-methyl-5-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)penta-2,4-dienoic acid?
3-methyl-5-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)penta-2,4-dienoic acid has a molecular weight of 248.32 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)penta-2,4-dienoic acid is sourced from PubChem (CID 75579748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).