1-(1-hydroxy-4-methylcyclohexyl)-4-methoxy-2-methylbutan-1-one

C13H24O3 — CID 103450897

IUPAC1-(1-hydroxy-4-methylcyclohexyl)-4-methoxy-2-methylbutan-1-one
SMILESCOCCC(C)C(=O)C1(O)CCC(C)CC1
InChIInChI=1S/C13H24O3/c1-10-4-7-13(15,8-5-10)12(14)11(2)6-9-16-3/h10-11,15H,4-9H2,1-3H3
InChIKeyRDMQNKIXIFFBEH-UHFFFAOYSA-N
MW228.33 g/mol
LogP2.17
Rot. Bonds5

About 1-(1-hydroxy-4-methylcyclohexyl)-4-methoxy-2-methylbutan-1-one

1-(1-hydroxy-4-methylcyclohexyl)-4-methoxy-2-methylbutan-1-one (PubChem CID 103450897) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is 1-(1-hydroxy-4-methylcyclohexyl)-4-methoxy-2-methylbutan-1-one.

Molecular Properties

Compound Name1-(1-hydroxy-4-methylcyclohexyl)-4-methoxy-2-methylbutan-1-one
PubChem CID103450897
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Name1-(1-hydroxy-4-methylcyclohexyl)-4-methoxy-2-methylbutan-1-one
SMILESCOCCC(C)C(=O)C1(O)CCC(C)CC1
InChIInChI=1S/C13H24O3/c1-10-4-7-13(15,8-5-10)12(14)11(2)6-9-16-3/h10-11,15H,4-9H2,1-3H3
InChIKeyRDMQNKIXIFFBEH-UHFFFAOYSA-N
XLogP2.17
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxy-4-methylcyclohexyl)-4-methoxy-2-methylbutan-1-one?
The IUPAC name of 1-(1-hydroxy-4-methylcyclohexyl)-4-methoxy-2-methylbutan-1-one (CID 103450897) is 1-(1-hydroxy-4-methylcyclohexyl)-4-methoxy-2-methylbutan-1-one.
What is the SMILES notation for 1-(1-hydroxy-4-methylcyclohexyl)-4-methoxy-2-methylbutan-1-one?
The canonical SMILES for 1-(1-hydroxy-4-methylcyclohexyl)-4-methoxy-2-methylbutan-1-one is COCCC(C)C(=O)C1(O)CCC(C)CC1.
What is the InChIKey of 1-(1-hydroxy-4-methylcyclohexyl)-4-methoxy-2-methylbutan-1-one?
The InChIKey is RDMQNKIXIFFBEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3/c1-10-4-7-13(15,8-5-10)12(14)11(2)6-9-16-3/h10-11,15H,4-9H2,1-3H3.
What are the key properties of 1-(1-hydroxy-4-methylcyclohexyl)-4-methoxy-2-methylbutan-1-one?
1-(1-hydroxy-4-methylcyclohexyl)-4-methoxy-2-methylbutan-1-one has a molecular weight of 228.33 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxy-4-methylcyclohexyl)-4-methoxy-2-methylbutan-1-one is sourced from PubChem (CID 103450897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).