4-(2-butyl-2,3,6-trimethylcyclohexyl)-3-hydroxybutan-2-one

C17H32O2 — CID 144565955

IUPAC4-(2-butyl-2,3,6-trimethylcyclohexyl)-3-hydroxybutan-2-one
SMILESCCCCC1(C)C(C)CCC(C)C1CC(O)C(C)=O
InChIInChI=1S/C17H32O2/c1-6-7-10-17(5)13(3)9-8-12(2)15(17)11-16(19)14(4)18/h12-13,15-16,19H,6-11H2,1-5H3
InChIKeyXMBFPDSQVGQKDC-UHFFFAOYSA-N
MW268.44 g/mol
LogP4.21
Rot. Bonds6

About 4-(2-butyl-2,3,6-trimethylcyclohexyl)-3-hydroxybutan-2-one

4-(2-butyl-2,3,6-trimethylcyclohexyl)-3-hydroxybutan-2-one (PubChem CID 144565955) has the molecular formula C17H32O2 and a molecular weight of 268.44 g/mol. Its IUPAC name is 4-(2-butyl-2,3,6-trimethylcyclohexyl)-3-hydroxybutan-2-one.

Molecular Properties

Compound Name4-(2-butyl-2,3,6-trimethylcyclohexyl)-3-hydroxybutan-2-one
PubChem CID144565955
Molecular FormulaC17H32O2
Molecular Weight268.44 g/mol
Exact Mass268.24
IUPAC Name4-(2-butyl-2,3,6-trimethylcyclohexyl)-3-hydroxybutan-2-one
SMILESCCCCC1(C)C(C)CCC(C)C1CC(O)C(C)=O
InChIInChI=1S/C17H32O2/c1-6-7-10-17(5)13(3)9-8-12(2)15(17)11-16(19)14(4)18/h12-13,15-16,19H,6-11H2,1-5H3
InChIKeyXMBFPDSQVGQKDC-UHFFFAOYSA-N
XLogP4.21
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.44
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2-butyl-2,3,6-trimethylcyclohexyl)-3-hydroxybutan-2-one?
The IUPAC name of 4-(2-butyl-2,3,6-trimethylcyclohexyl)-3-hydroxybutan-2-one (CID 144565955) is 4-(2-butyl-2,3,6-trimethylcyclohexyl)-3-hydroxybutan-2-one.
What is the SMILES notation for 4-(2-butyl-2,3,6-trimethylcyclohexyl)-3-hydroxybutan-2-one?
The canonical SMILES for 4-(2-butyl-2,3,6-trimethylcyclohexyl)-3-hydroxybutan-2-one is CCCCC1(C)C(C)CCC(C)C1CC(O)C(C)=O.
What is the InChIKey of 4-(2-butyl-2,3,6-trimethylcyclohexyl)-3-hydroxybutan-2-one?
The InChIKey is XMBFPDSQVGQKDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O2/c1-6-7-10-17(5)13(3)9-8-12(2)15(17)11-16(19)14(4)18/h12-13,15-16,19H,6-11H2,1-5H3.
What are the key properties of 4-(2-butyl-2,3,6-trimethylcyclohexyl)-3-hydroxybutan-2-one?
4-(2-butyl-2,3,6-trimethylcyclohexyl)-3-hydroxybutan-2-one has a molecular weight of 268.44 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-butyl-2,3,6-trimethylcyclohexyl)-3-hydroxybutan-2-one is sourced from PubChem (CID 144565955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).