4-(3-hydroxybutyl)-3,3,5-trimethylcyclohexan-1-one

C13H24O2 — CID 131752728

IUPAC4-(3-hydroxybutyl)-3,3,5-trimethylcyclohexan-1-one
SMILESCC(O)CCC1C(C)CC(=O)CC1(C)C
InChIInChI=1S/C13H24O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h9-10,12,14H,5-8H2,1-4H3
InChIKeyQIHMBTNCJUFMCE-UHFFFAOYSA-N
MW212.33 g/mol
LogP2.79
Rot. Bonds3

About 4-(3-hydroxybutyl)-3,3,5-trimethylcyclohexan-1-one

4-(3-hydroxybutyl)-3,3,5-trimethylcyclohexan-1-one (PubChem CID 131752728) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is 4-(3-hydroxybutyl)-3,3,5-trimethylcyclohexan-1-one.

Molecular Properties

Compound Name4-(3-hydroxybutyl)-3,3,5-trimethylcyclohexan-1-one
PubChem CID131752728
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Name4-(3-hydroxybutyl)-3,3,5-trimethylcyclohexan-1-one
SMILESCC(O)CCC1C(C)CC(=O)CC1(C)C
InChIInChI=1S/C13H24O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h9-10,12,14H,5-8H2,1-4H3
InChIKeyQIHMBTNCJUFMCE-UHFFFAOYSA-N
XLogP2.79
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxybutyl)-3,3,5-trimethylcyclohexan-1-one?
The IUPAC name of 4-(3-hydroxybutyl)-3,3,5-trimethylcyclohexan-1-one (CID 131752728) is 4-(3-hydroxybutyl)-3,3,5-trimethylcyclohexan-1-one.
What is the SMILES notation for 4-(3-hydroxybutyl)-3,3,5-trimethylcyclohexan-1-one?
The canonical SMILES for 4-(3-hydroxybutyl)-3,3,5-trimethylcyclohexan-1-one is CC(O)CCC1C(C)CC(=O)CC1(C)C.
What is the InChIKey of 4-(3-hydroxybutyl)-3,3,5-trimethylcyclohexan-1-one?
The InChIKey is QIHMBTNCJUFMCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h9-10,12,14H,5-8H2,1-4H3.
What are the key properties of 4-(3-hydroxybutyl)-3,3,5-trimethylcyclohexan-1-one?
4-(3-hydroxybutyl)-3,3,5-trimethylcyclohexan-1-one has a molecular weight of 212.33 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxybutyl)-3,3,5-trimethylcyclohexan-1-one is sourced from PubChem (CID 131752728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).