1-(1-hydroxy-4-methylcyclohexyl)-4-methoxybutan-1-one

C12H22O3 — CID 103450655

IUPAC1-(1-hydroxy-4-methylcyclohexyl)-4-methoxybutan-1-one
SMILESCOCCCC(=O)C1(O)CCC(C)CC1
InChIInChI=1S/C12H22O3/c1-10-5-7-12(14,8-6-10)11(13)4-3-9-15-2/h10,14H,3-9H2,1-2H3
InChIKeySBTPNMBNJLAVJA-UHFFFAOYSA-N
MW214.30 g/mol
LogP1.92
Rot. Bonds5

About 1-(1-hydroxy-4-methylcyclohexyl)-4-methoxybutan-1-one

1-(1-hydroxy-4-methylcyclohexyl)-4-methoxybutan-1-one (PubChem CID 103450655) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is 1-(1-hydroxy-4-methylcyclohexyl)-4-methoxybutan-1-one.

Molecular Properties

Compound Name1-(1-hydroxy-4-methylcyclohexyl)-4-methoxybutan-1-one
PubChem CID103450655
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name1-(1-hydroxy-4-methylcyclohexyl)-4-methoxybutan-1-one
SMILESCOCCCC(=O)C1(O)CCC(C)CC1
InChIInChI=1S/C12H22O3/c1-10-5-7-12(14,8-6-10)11(13)4-3-9-15-2/h10,14H,3-9H2,1-2H3
InChIKeySBTPNMBNJLAVJA-UHFFFAOYSA-N
XLogP1.92
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxy-4-methylcyclohexyl)-4-methoxybutan-1-one?
The IUPAC name of 1-(1-hydroxy-4-methylcyclohexyl)-4-methoxybutan-1-one (CID 103450655) is 1-(1-hydroxy-4-methylcyclohexyl)-4-methoxybutan-1-one.
What is the SMILES notation for 1-(1-hydroxy-4-methylcyclohexyl)-4-methoxybutan-1-one?
The canonical SMILES for 1-(1-hydroxy-4-methylcyclohexyl)-4-methoxybutan-1-one is COCCCC(=O)C1(O)CCC(C)CC1.
What is the InChIKey of 1-(1-hydroxy-4-methylcyclohexyl)-4-methoxybutan-1-one?
The InChIKey is SBTPNMBNJLAVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-10-5-7-12(14,8-6-10)11(13)4-3-9-15-2/h10,14H,3-9H2,1-2H3.
What are the key properties of 1-(1-hydroxy-4-methylcyclohexyl)-4-methoxybutan-1-one?
1-(1-hydroxy-4-methylcyclohexyl)-4-methoxybutan-1-one has a molecular weight of 214.30 g/mol, XLogP of 1.92, 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-methoxybutan-1-one is sourced from PubChem (CID 103450655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).