(4R)-4-[(1S)-1,4-dimethylcyclohex-3-en-1-yl]-3-(hydroxymethyl)-4-methylcyclopent-2-en-1-one

C15H22O2 — CID 139584005

IUPAC(4R)-4-[(1S)-1,4-dimethylcyclohex-3-en-1-yl]-3-(hydroxymethyl)-4-methylcyclopent-2-en-1-one
SMILESCC1=CC[C@@](C)([C@@]2(C)CC(=O)C=C2CO)CC1
InChIInChI=1S/C15H22O2/c1-11-4-6-14(2,7-5-11)15(3)9-13(17)8-12(15)10-16/h4,8,16H,5-7,9-10H2,1-3H3/t14-,15+/m1/s1
InChIKeyFBSYQYBRVWGYEB-CABCVRRESA-N
MW234.34 g/mol
LogP3.02
Rot. Bonds2

About (4R)-4-[(1S)-1,4-dimethylcyclohex-3-en-1-yl]-3-(hydroxymethyl)-4-methylcyclopent-2-en-1-one

(4R)-4-[(1S)-1,4-dimethylcyclohex-3-en-1-yl]-3-(hydroxymethyl)-4-methylcyclopent-2-en-1-one (PubChem CID 139584005) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (4R)-4-[(1S)-1,4-dimethylcyclohex-3-en-1-yl]-3-(hydroxymethyl)-4-methylcyclopent-2-en-1-one.

Molecular Properties

Compound Name(4R)-4-[(1S)-1,4-dimethylcyclohex-3-en-1-yl]-3-(hydroxymethyl)-4-methylcyclopent-2-en-1-one
PubChem CID139584005
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(4R)-4-[(1S)-1,4-dimethylcyclohex-3-en-1-yl]-3-(hydroxymethyl)-4-methylcyclopent-2-en-1-one
SMILESCC1=CC[C@@](C)([C@@]2(C)CC(=O)C=C2CO)CC1
InChIInChI=1S/C15H22O2/c1-11-4-6-14(2,7-5-11)15(3)9-13(17)8-12(15)10-16/h4,8,16H,5-7,9-10H2,1-3H3/t14-,15+/m1/s1
InChIKeyFBSYQYBRVWGYEB-CABCVRRESA-N
XLogP3.02
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(1S)-1,4-dimethylcyclohex-3-en-1-yl]-3-(hydroxymethyl)-4-methylcyclopent-2-en-1-one?
The IUPAC name of (4R)-4-[(1S)-1,4-dimethylcyclohex-3-en-1-yl]-3-(hydroxymethyl)-4-methylcyclopent-2-en-1-one (CID 139584005) is (4R)-4-[(1S)-1,4-dimethylcyclohex-3-en-1-yl]-3-(hydroxymethyl)-4-methylcyclopent-2-en-1-one.
What is the SMILES notation for (4R)-4-[(1S)-1,4-dimethylcyclohex-3-en-1-yl]-3-(hydroxymethyl)-4-methylcyclopent-2-en-1-one?
The canonical SMILES for (4R)-4-[(1S)-1,4-dimethylcyclohex-3-en-1-yl]-3-(hydroxymethyl)-4-methylcyclopent-2-en-1-one is CC1=CC[C@@](C)([C@@]2(C)CC(=O)C=C2CO)CC1.
What is the InChIKey of (4R)-4-[(1S)-1,4-dimethylcyclohex-3-en-1-yl]-3-(hydroxymethyl)-4-methylcyclopent-2-en-1-one?
The InChIKey is FBSYQYBRVWGYEB-CABCVRRESA-N. The full InChI is InChI=1S/C15H22O2/c1-11-4-6-14(2,7-5-11)15(3)9-13(17)8-12(15)10-16/h4,8,16H,5-7,9-10H2,1-3H3/t14-,15+/m1/s1.
What are the key properties of (4R)-4-[(1S)-1,4-dimethylcyclohex-3-en-1-yl]-3-(hydroxymethyl)-4-methylcyclopent-2-en-1-one?
(4R)-4-[(1S)-1,4-dimethylcyclohex-3-en-1-yl]-3-(hydroxymethyl)-4-methylcyclopent-2-en-1-one has a molecular weight of 234.34 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(1S)-1,4-dimethylcyclohex-3-en-1-yl]-3-(hydroxymethyl)-4-methylcyclopent-2-en-1-one is sourced from PubChem (CID 139584005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).