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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Related Compounds

2-methyl-6-(2-oxobut-3-enyl)-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 138606935
(5R)-2-methyl-6-(2-oxobut-3-enyl)-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 138606938
(5R,6R)-6-(methoxymethoxy)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 129365391
(4aR,5S)-8-methyl-5-prop-1-en-2-yl-4,4a,5,6-tetrahydro-3H-naphthalen-2-one
CID 125113933
(5R,6R)-2-methyl-6-[(1S)-2-oxo-1-prop-2-enylcyclohex-3-en-1-yl]-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 139125944
cobalt;2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one;nickel
CID 87784204
5-but-1-en-2-yl-2-methylcyclohex-2-en-1-one
CID 142437984
(Z)-5-[(1R,6R)-1,3-dimethyl-2-oxo-6-prop-1-en-2-ylcyclohex-3-en-1-yl]-2-methylpent-2-enal
CID 10611389
6-[(E)-3-iodoprop-2-enyl]-2,6-dimethyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 22466510
(4S,5R)-4-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 14379179
(4R,5S)-4-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 91747382
4,5-bis(prop-1-en-2-yl)cyclohexene
CID 168967391

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).