6-(hydroxymethyl)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one

C11H16O2 — CID 71390243

IUPAC6-(hydroxymethyl)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
SMILESC=C(C)C1CC=C(C)C(=O)C1CO
InChIInChI=1S/C11H16O2/c1-7(2)9-5-4-8(3)11(13)10(9)6-12/h4,9-10,12H,1,5-6H2,2-3H3
InChIKeyXJODZTALEDLVGZ-UHFFFAOYSA-N
MW180.25 g/mol
LogP1.71
Rot. Bonds2

About 6-(hydroxymethyl)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one

6-(hydroxymethyl)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one (PubChem CID 71390243) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 6-(hydroxymethyl)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one.

Molecular Properties

Compound Name6-(hydroxymethyl)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
PubChem CID71390243
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name6-(hydroxymethyl)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
SMILESC=C(C)C1CC=C(C)C(=O)C1CO
InChIInChI=1S/C11H16O2/c1-7(2)9-5-4-8(3)11(13)10(9)6-12/h4,9-10,12H,1,5-6H2,2-3H3
InChIKeyXJODZTALEDLVGZ-UHFFFAOYSA-N
XLogP1.71
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.71
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 6-(hydroxymethyl)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one?
The IUPAC name of 6-(hydroxymethyl)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one (CID 71390243) is 6-(hydroxymethyl)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one.
What is the SMILES notation for 6-(hydroxymethyl)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one?
The canonical SMILES for 6-(hydroxymethyl)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one is C=C(C)C1CC=C(C)C(=O)C1CO.
What is the InChIKey of 6-(hydroxymethyl)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one?
The InChIKey is XJODZTALEDLVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-7(2)9-5-4-8(3)11(13)10(9)6-12/h4,9-10,12H,1,5-6H2,2-3H3.
What are the key properties of 6-(hydroxymethyl)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one?
6-(hydroxymethyl)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one has a molecular weight of 180.25 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(hydroxymethyl)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one is sourced from PubChem (CID 71390243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).