2-[2-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)ethenyl]-3,6-dimethylbenzoic acid

C20H24O4 — CID 173480242

IUPAC2-[2-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)ethenyl]-3,6-dimethylbenzoic acid
SMILESCC1=CC(=O)CC(C)(C)C1(O)C=Cc1c(C)ccc(C)c1C(=O)O
InChIInChI=1S/C20H24O4/c1-12-6-7-13(2)17(18(22)23)16(12)8-9-20(24)14(3)10-15(21)11-19(20,4)5/h6-10,24H,11H2,1-5H3,(H,22,23)
InChIKeyCNHYMJBKERUZJT-UHFFFAOYSA-N
MW328.41 g/mol
LogP3.69
Rot. Bonds3

About 2-[2-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)ethenyl]-3,6-dimethylbenzoic acid

2-[2-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)ethenyl]-3,6-dimethylbenzoic acid (PubChem CID 173480242) has the molecular formula C20H24O4 and a molecular weight of 328.41 g/mol. Its IUPAC name is 2-[2-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)ethenyl]-3,6-dimethylbenzoic acid.

Molecular Properties

Compound Name2-[2-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)ethenyl]-3,6-dimethylbenzoic acid
PubChem CID173480242
Molecular FormulaC20H24O4
Molecular Weight328.41 g/mol
Exact Mass328.17
IUPAC Name2-[2-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)ethenyl]-3,6-dimethylbenzoic acid
SMILESCC1=CC(=O)CC(C)(C)C1(O)C=Cc1c(C)ccc(C)c1C(=O)O
InChIInChI=1S/C20H24O4/c1-12-6-7-13(2)17(18(22)23)16(12)8-9-20(24)14(3)10-15(21)11-19(20,4)5/h6-10,24H,11H2,1-5H3,(H,22,23)
InChIKeyCNHYMJBKERUZJT-UHFFFAOYSA-N
XLogP3.69
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[2-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)ethenyl]-3,6-dimethylbenzoic acid with MolForge

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Related Compounds

(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-4-[(E)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one
CID 5280654
(4R)-4-hydroxy-4-[(3R)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one
CID 162958923
4-hydroxy-8-[2-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)ethenyl]-4-methyl-2,6-dioxo-5,7-dihydro-3H-oxonine-9-carboxylic acid
CID 54489239
(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
(4S)-4-[(E)-3,4-dihydroxybut-1-enyl]-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one
CID 101458721
methyl (2E,4E)-5-[(1R)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate
CID 15608922
(2S)-2-[[(2Z,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoyl]amino]-3-phenylpropanoic acid
CID 169432425
(2Z,4E)-N-(4-aminophenyl)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienamide
CID 118721168
(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)-4,5-dideuterio-5-[(1S)-2-(deuteriomethyl)-1-hydroxy-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-(trideuteriomethyl)penta-2,4-dienoic acid
CID 158950221
(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 2-[2-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)ethenyl]-3,6-dimethylbenzoic acid?
The IUPAC name of 2-[2-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)ethenyl]-3,6-dimethylbenzoic acid (CID 173480242) is 2-[2-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)ethenyl]-3,6-dimethylbenzoic acid.
What is the SMILES notation for 2-[2-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)ethenyl]-3,6-dimethylbenzoic acid?
The canonical SMILES for 2-[2-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)ethenyl]-3,6-dimethylbenzoic acid is CC1=CC(=O)CC(C)(C)C1(O)C=Cc1c(C)ccc(C)c1C(=O)O.
What is the InChIKey of 2-[2-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)ethenyl]-3,6-dimethylbenzoic acid?
The InChIKey is CNHYMJBKERUZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O4/c1-12-6-7-13(2)17(18(22)23)16(12)8-9-20(24)14(3)10-15(21)11-19(20,4)5/h6-10,24H,11H2,1-5H3,(H,22,23).
What are the key properties of 2-[2-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)ethenyl]-3,6-dimethylbenzoic acid?
2-[2-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)ethenyl]-3,6-dimethylbenzoic acid has a molecular weight of 328.41 g/mol, XLogP of 3.69, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)ethenyl]-3,6-dimethylbenzoic acid is sourced from PubChem (CID 173480242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).