2-hydroxy-3,3-dimethyl-2-prop-1-ynylcyclohexan-1-one

C11H16O2 — CID 10986882

IUPAC2-hydroxy-3,3-dimethyl-2-prop-1-ynylcyclohexan-1-one
SMILESCC#CC1(O)C(=O)CCCC1(C)C
InChIInChI=1S/C11H16O2/c1-4-7-11(13)9(12)6-5-8-10(11,2)3/h13H,5-6,8H2,1-3H3
InChIKeyWTXRJRCEPGAFOE-UHFFFAOYSA-N
MW180.25 g/mol
LogP1.52
Rot. Bonds

About 2-hydroxy-3,3-dimethyl-2-prop-1-ynylcyclohexan-1-one

2-hydroxy-3,3-dimethyl-2-prop-1-ynylcyclohexan-1-one (PubChem CID 10986882) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 2-hydroxy-3,3-dimethyl-2-prop-1-ynylcyclohexan-1-one.

Molecular Properties

Compound Name2-hydroxy-3,3-dimethyl-2-prop-1-ynylcyclohexan-1-one
PubChem CID10986882
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name2-hydroxy-3,3-dimethyl-2-prop-1-ynylcyclohexan-1-one
SMILESCC#CC1(O)C(=O)CCCC1(C)C
InChIInChI=1S/C11H16O2/c1-4-7-11(13)9(12)6-5-8-10(11,2)3/h13H,5-6,8H2,1-3H3
InChIKeyWTXRJRCEPGAFOE-UHFFFAOYSA-N
XLogP1.52
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-hydroxy-2-methylcyclopentan-1-one
CID 13397596
2,3,3-trihydroxy-2-methylcyclohexan-1-one
CID 67931536
2-(2-hydroxyacetyl)-2-methylcyclopentan-1-one
CID 12034555
(3aR,7aR)-7a-hydroxy-3a-methyl-3,5,6,7-tetrahydro-1H-indene-2,4-dione
CID 11105987
(2R)-2-hydroxy-2-(2-phenylethynyl)cyclopentan-1-one
CID 158919384
2,3-dihydroxy-3-methylcyclohexan-1-one
CID 85393180
ethane;3-hydroxy-1-methyl-3-prop-1-ynylpyrrolidin-2-one
CID 144792817
2-but-2-ynyl-2-methylcyclohexan-1-one
CID 13308710
magnesium;cyclohexanone;prop-1-yne;1-prop-1-ynylcyclohexan-1-ol;bromide
CID 158000769
2-(hydroxymethyl)-2-methylcycloheptan-1-one
CID 11240623
1-methyl-2-oxocycloheptane-1-carboxylic acid
CID 19704452
(2S)-2-tert-butyl-2-methylcyclopentan-1-one
CID 58159062

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3,3-dimethyl-2-prop-1-ynylcyclohexan-1-one?
The IUPAC name of 2-hydroxy-3,3-dimethyl-2-prop-1-ynylcyclohexan-1-one (CID 10986882) is 2-hydroxy-3,3-dimethyl-2-prop-1-ynylcyclohexan-1-one.
What is the SMILES notation for 2-hydroxy-3,3-dimethyl-2-prop-1-ynylcyclohexan-1-one?
The canonical SMILES for 2-hydroxy-3,3-dimethyl-2-prop-1-ynylcyclohexan-1-one is CC#CC1(O)C(=O)CCCC1(C)C.
What is the InChIKey of 2-hydroxy-3,3-dimethyl-2-prop-1-ynylcyclohexan-1-one?
The InChIKey is WTXRJRCEPGAFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-4-7-11(13)9(12)6-5-8-10(11,2)3/h13H,5-6,8H2,1-3H3.
What are the key properties of 2-hydroxy-3,3-dimethyl-2-prop-1-ynylcyclohexan-1-one?
2-hydroxy-3,3-dimethyl-2-prop-1-ynylcyclohexan-1-one has a molecular weight of 180.25 g/mol, XLogP of 1.52, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3,3-dimethyl-2-prop-1-ynylcyclohexan-1-one is sourced from PubChem (CID 10986882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).