2-(hydroxymethyl)-4-prop-2-enylcyclohexan-1-one

C10H16O2 — CID 70414469

IUPAC2-(hydroxymethyl)-4-prop-2-enylcyclohexan-1-one
SMILESC=CCC1CCC(=O)C(CO)C1
InChIInChI=1S/C10H16O2/c1-2-3-8-4-5-10(12)9(6-8)7-11/h2,8-9,11H,1,3-7H2
InChIKeyLWAHVBBFGSMVRS-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.54
Rot. Bonds3

About 2-(hydroxymethyl)-4-prop-2-enylcyclohexan-1-one

2-(hydroxymethyl)-4-prop-2-enylcyclohexan-1-one (PubChem CID 70414469) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 2-(hydroxymethyl)-4-prop-2-enylcyclohexan-1-one.

Molecular Properties

Compound Name2-(hydroxymethyl)-4-prop-2-enylcyclohexan-1-one
PubChem CID70414469
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name2-(hydroxymethyl)-4-prop-2-enylcyclohexan-1-one
SMILESC=CCC1CCC(=O)C(CO)C1
InChIInChI=1S/C10H16O2/c1-2-3-8-4-5-10(12)9(6-8)7-11/h2,8-9,11H,1,3-7H2
InChIKeyLWAHVBBFGSMVRS-UHFFFAOYSA-N
XLogP1.54
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.54
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 2-(hydroxymethyl)-4-prop-2-enylcyclohexan-1-one?
The IUPAC name of 2-(hydroxymethyl)-4-prop-2-enylcyclohexan-1-one (CID 70414469) is 2-(hydroxymethyl)-4-prop-2-enylcyclohexan-1-one.
What is the SMILES notation for 2-(hydroxymethyl)-4-prop-2-enylcyclohexan-1-one?
The canonical SMILES for 2-(hydroxymethyl)-4-prop-2-enylcyclohexan-1-one is C=CCC1CCC(=O)C(CO)C1.
What is the InChIKey of 2-(hydroxymethyl)-4-prop-2-enylcyclohexan-1-one?
The InChIKey is LWAHVBBFGSMVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-2-3-8-4-5-10(12)9(6-8)7-11/h2,8-9,11H,1,3-7H2.
What are the key properties of 2-(hydroxymethyl)-4-prop-2-enylcyclohexan-1-one?
2-(hydroxymethyl)-4-prop-2-enylcyclohexan-1-one has a molecular weight of 168.24 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-4-prop-2-enylcyclohexan-1-one is sourced from PubChem (CID 70414469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).