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

C13H24O3 — CID 163010409

IUPAC4-(3,4-dihydroxybutyl)-3,3,5-trimethylcyclohexan-1-one
SMILESCC1CC(=O)CC(C)(C)C1CCC(O)CO
InChIInChI=1S/C13H24O3/c1-9-6-11(16)7-13(2,3)12(9)5-4-10(15)8-14/h9-10,12,14-15H,4-8H2,1-3H3
InChIKeyFOSUKCDJIDFQKX-UHFFFAOYSA-N
MW228.33 g/mol
LogP1.76
Rot. Bonds4

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

4-(3,4-dihydroxybutyl)-3,3,5-trimethylcyclohexan-1-one (PubChem CID 163010409) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is 4-(3,4-dihydroxybutyl)-3,3,5-trimethylcyclohexan-1-one.

Molecular Properties

Compound Name4-(3,4-dihydroxybutyl)-3,3,5-trimethylcyclohexan-1-one
PubChem CID163010409
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Name4-(3,4-dihydroxybutyl)-3,3,5-trimethylcyclohexan-1-one
SMILESCC1CC(=O)CC(C)(C)C1CCC(O)CO
InChIInChI=1S/C13H24O3/c1-9-6-11(16)7-13(2,3)12(9)5-4-10(15)8-14/h9-10,12,14-15H,4-8H2,1-3H3
InChIKeyFOSUKCDJIDFQKX-UHFFFAOYSA-N
XLogP1.76
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydroxybutyl)-3,3,5-trimethylcyclohexan-1-one?
The IUPAC name of 4-(3,4-dihydroxybutyl)-3,3,5-trimethylcyclohexan-1-one (CID 163010409) is 4-(3,4-dihydroxybutyl)-3,3,5-trimethylcyclohexan-1-one.
What is the SMILES notation for 4-(3,4-dihydroxybutyl)-3,3,5-trimethylcyclohexan-1-one?
The canonical SMILES for 4-(3,4-dihydroxybutyl)-3,3,5-trimethylcyclohexan-1-one is CC1CC(=O)CC(C)(C)C1CCC(O)CO.
What is the InChIKey of 4-(3,4-dihydroxybutyl)-3,3,5-trimethylcyclohexan-1-one?
The InChIKey is FOSUKCDJIDFQKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3/c1-9-6-11(16)7-13(2,3)12(9)5-4-10(15)8-14/h9-10,12,14-15H,4-8H2,1-3H3.
What are the key properties of 4-(3,4-dihydroxybutyl)-3,3,5-trimethylcyclohexan-1-one?
4-(3,4-dihydroxybutyl)-3,3,5-trimethylcyclohexan-1-one has a molecular weight of 228.33 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydroxybutyl)-3,3,5-trimethylcyclohexan-1-one is sourced from PubChem (CID 163010409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).