1-[(1R,3S,4R)-4-(hydroxymethyl)-4-methyl-3-prop-1-en-2-ylcyclohexyl]ethanone

C13H22O2 — CID 11310346

IUPAC1-[(1R,3S,4R)-4-(hydroxymethyl)-4-methyl-3-prop-1-en-2-ylcyclohexyl]ethanone
SMILESC=C(C)[C@@H]1C[C@H](C(C)=O)CC[C@@]1(C)CO
InChIInChI=1S/C13H22O2/c1-9(2)12-7-11(10(3)15)5-6-13(12,4)8-14/h11-12,14H,1,5-8H2,2-4H3/t11-,12+,13+/m1/s1
InChIKeyNBZLLPAORNWPGZ-AGIUHOORSA-N
MW210.32 g/mol
LogP2.57
Rot. Bonds3

About 1-[(1R,3S,4R)-4-(hydroxymethyl)-4-methyl-3-prop-1-en-2-ylcyclohexyl]ethanone

1-[(1R,3S,4R)-4-(hydroxymethyl)-4-methyl-3-prop-1-en-2-ylcyclohexyl]ethanone (PubChem CID 11310346) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 1-[(1R,3S,4R)-4-(hydroxymethyl)-4-methyl-3-prop-1-en-2-ylcyclohexyl]ethanone.

Molecular Properties

Compound Name1-[(1R,3S,4R)-4-(hydroxymethyl)-4-methyl-3-prop-1-en-2-ylcyclohexyl]ethanone
PubChem CID11310346
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name1-[(1R,3S,4R)-4-(hydroxymethyl)-4-methyl-3-prop-1-en-2-ylcyclohexyl]ethanone
SMILESC=C(C)[C@@H]1C[C@H](C(C)=O)CC[C@@]1(C)CO
InChIInChI=1S/C13H22O2/c1-9(2)12-7-11(10(3)15)5-6-13(12,4)8-14/h11-12,14H,1,5-8H2,2-4H3/t11-,12+,13+/m1/s1
InChIKeyNBZLLPAORNWPGZ-AGIUHOORSA-N
XLogP2.57
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(1R,3S,4R)-4-(hydroxymethyl)-4-methyl-3-prop-1-en-2-ylcyclohexyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3S,4R)-4-(hydroxymethyl)-4-methyl-3-prop-1-en-2-ylcyclohexyl]ethanone?
The IUPAC name of 1-[(1R,3S,4R)-4-(hydroxymethyl)-4-methyl-3-prop-1-en-2-ylcyclohexyl]ethanone (CID 11310346) is 1-[(1R,3S,4R)-4-(hydroxymethyl)-4-methyl-3-prop-1-en-2-ylcyclohexyl]ethanone.
What is the SMILES notation for 1-[(1R,3S,4R)-4-(hydroxymethyl)-4-methyl-3-prop-1-en-2-ylcyclohexyl]ethanone?
The canonical SMILES for 1-[(1R,3S,4R)-4-(hydroxymethyl)-4-methyl-3-prop-1-en-2-ylcyclohexyl]ethanone is C=C(C)[C@@H]1C[C@H](C(C)=O)CC[C@@]1(C)CO.
What is the InChIKey of 1-[(1R,3S,4R)-4-(hydroxymethyl)-4-methyl-3-prop-1-en-2-ylcyclohexyl]ethanone?
The InChIKey is NBZLLPAORNWPGZ-AGIUHOORSA-N. The full InChI is InChI=1S/C13H22O2/c1-9(2)12-7-11(10(3)15)5-6-13(12,4)8-14/h11-12,14H,1,5-8H2,2-4H3/t11-,12+,13+/m1/s1.
What are the key properties of 1-[(1R,3S,4R)-4-(hydroxymethyl)-4-methyl-3-prop-1-en-2-ylcyclohexyl]ethanone?
1-[(1R,3S,4R)-4-(hydroxymethyl)-4-methyl-3-prop-1-en-2-ylcyclohexyl]ethanone has a molecular weight of 210.32 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3S,4R)-4-(hydroxymethyl)-4-methyl-3-prop-1-en-2-ylcyclohexyl]ethanone is sourced from PubChem (CID 11310346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).