6-(1-hydroxypropyl)-4,4-dimethylcyclohex-2-en-1-one

C11H18O2 — CID 18320116

IUPAC6-(1-hydroxypropyl)-4,4-dimethylcyclohex-2-en-1-one
SMILESCCC(O)C1CC(C)(C)C=CC1=O
InChIInChI=1S/C11H18O2/c1-4-9(12)8-7-11(2,3)6-5-10(8)13/h5-6,8-9,12H,4,7H2,1-3H3
InChIKeyBIFQOAYMJBFQLS-UHFFFAOYSA-N
MW182.26 g/mol
LogP1.93
Rot. Bonds2

About 6-(1-hydroxypropyl)-4,4-dimethylcyclohex-2-en-1-one

6-(1-hydroxypropyl)-4,4-dimethylcyclohex-2-en-1-one (PubChem CID 18320116) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 6-(1-hydroxypropyl)-4,4-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name6-(1-hydroxypropyl)-4,4-dimethylcyclohex-2-en-1-one
PubChem CID18320116
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name6-(1-hydroxypropyl)-4,4-dimethylcyclohex-2-en-1-one
SMILESCCC(O)C1CC(C)(C)C=CC1=O
InChIInChI=1S/C11H18O2/c1-4-9(12)8-7-11(2,3)6-5-10(8)13/h5-6,8-9,12H,4,7H2,1-3H3
InChIKeyBIFQOAYMJBFQLS-UHFFFAOYSA-N
XLogP1.93
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-(1-hydroxypropyl)-4,4-dimethylcyclohex-2-en-1-one?
The IUPAC name of 6-(1-hydroxypropyl)-4,4-dimethylcyclohex-2-en-1-one (CID 18320116) is 6-(1-hydroxypropyl)-4,4-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 6-(1-hydroxypropyl)-4,4-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 6-(1-hydroxypropyl)-4,4-dimethylcyclohex-2-en-1-one is CCC(O)C1CC(C)(C)C=CC1=O.
What is the InChIKey of 6-(1-hydroxypropyl)-4,4-dimethylcyclohex-2-en-1-one?
The InChIKey is BIFQOAYMJBFQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-4-9(12)8-7-11(2,3)6-5-10(8)13/h5-6,8-9,12H,4,7H2,1-3H3.
What are the key properties of 6-(1-hydroxypropyl)-4,4-dimethylcyclohex-2-en-1-one?
6-(1-hydroxypropyl)-4,4-dimethylcyclohex-2-en-1-one has a molecular weight of 182.26 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-hydroxypropyl)-4,4-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 18320116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).