trans-(1S,2S)-2-[(E)-2-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)ethenyl]cyclopropane-1-carboxylic acid

C15H20O4 — CID 102583530

IUPACtrans-(1S,2S)-2-[(E)-2-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)ethenyl]cyclopropane-1-carboxylic acid
SMILESCC1=CC(=O)CC(C)(C)C1(O)/C=C/[C@@H]1C[C@@H]1C(=O)O
InChIInChI=1S/C15H20O4/c1-9-6-11(16)8-14(2,3)15(9,19)5-4-10-7-12(10)13(17)18/h4-6,10,12,19H,7-8H2,1-3H3,(H,17,18)/b5-4+/t10-,12+,15?/m1/s1
InChIKeyQJSTYOKCDXLKGG-KLCYDOCKSA-N
MW264.32 g/mol
LogP1.94
Rot. Bonds3

About trans-(1S,2S)-2-[(E)-2-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)ethenyl]cyclopropane-1-carboxylic acid

trans-(1S,2S)-2-[(E)-2-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)ethenyl]cyclopropane-1-carboxylic acid (PubChem CID 102583530) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is trans-(1S,2S)-2-[(E)-2-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)ethenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[(E)-2-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)ethenyl]cyclopropane-1-carboxylic acid
PubChem CID102583530
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Nametrans-(1S,2S)-2-[(E)-2-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)ethenyl]cyclopropane-1-carboxylic acid
SMILESCC1=CC(=O)CC(C)(C)C1(O)/C=C/[C@@H]1C[C@@H]1C(=O)O
InChIInChI=1S/C15H20O4/c1-9-6-11(16)8-14(2,3)15(9,19)5-4-10-7-12(10)13(17)18/h4-6,10,12,19H,7-8H2,1-3H3,(H,17,18)/b5-4+/t10-,12+,15?/m1/s1
InChIKeyQJSTYOKCDXLKGG-KLCYDOCKSA-N
XLogP1.94
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze trans-(1S,2S)-2-[(E)-2-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)ethenyl]cyclopropane-1-carboxylic 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

(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
(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,4E)-5-[(1R)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate
CID 7251167
2-[2-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)ethenyl]-3,6-dimethylbenzoic acid
CID 173480242
(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
(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
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
(2S)-2-[[(2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoyl]amino]butanedioic acid
CID 53319834
(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

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[(E)-2-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)ethenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[(E)-2-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)ethenyl]cyclopropane-1-carboxylic acid (CID 102583530) is trans-(1S,2S)-2-[(E)-2-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)ethenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[(E)-2-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)ethenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[(E)-2-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)ethenyl]cyclopropane-1-carboxylic acid is CC1=CC(=O)CC(C)(C)C1(O)/C=C/[C@@H]1C[C@@H]1C(=O)O.
What is the InChIKey of trans-(1S,2S)-2-[(E)-2-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)ethenyl]cyclopropane-1-carboxylic acid?
The InChIKey is QJSTYOKCDXLKGG-KLCYDOCKSA-N. The full InChI is InChI=1S/C15H20O4/c1-9-6-11(16)8-14(2,3)15(9,19)5-4-10-7-12(10)13(17)18/h4-6,10,12,19H,7-8H2,1-3H3,(H,17,18)/b5-4+/t10-,12+,15?/m1/s1.
What are the key properties of trans-(1S,2S)-2-[(E)-2-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)ethenyl]cyclopropane-1-carboxylic acid?
trans-(1S,2S)-2-[(E)-2-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)ethenyl]cyclopropane-1-carboxylic acid has a molecular weight of 264.32 g/mol, XLogP of 1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[(E)-2-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)ethenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 102583530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).