(1-hydroxy-4-methylcyclohexyl)-(oxan-4-yl)methanone

C13H22O3 — CID 103450714

IUPAC(1-hydroxy-4-methylcyclohexyl)-(oxan-4-yl)methanone
SMILESCC1CCC(O)(C(=O)C2CCOCC2)CC1
InChIInChI=1S/C13H22O3/c1-10-2-6-13(15,7-3-10)12(14)11-4-8-16-9-5-11/h10-11,15H,2-9H2,1H3
InChIKeyXDMBEDSHCVUHFY-UHFFFAOYSA-N
MW226.32 g/mol
LogP1.92
Rot. Bonds2

About (1-hydroxy-4-methylcyclohexyl)-(oxan-4-yl)methanone

(1-hydroxy-4-methylcyclohexyl)-(oxan-4-yl)methanone (PubChem CID 103450714) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is (1-hydroxy-4-methylcyclohexyl)-(oxan-4-yl)methanone.

Molecular Properties

Compound Name(1-hydroxy-4-methylcyclohexyl)-(oxan-4-yl)methanone
PubChem CID103450714
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name(1-hydroxy-4-methylcyclohexyl)-(oxan-4-yl)methanone
SMILESCC1CCC(O)(C(=O)C2CCOCC2)CC1
InChIInChI=1S/C13H22O3/c1-10-2-6-13(15,7-3-10)12(14)11-4-8-16-9-5-11/h10-11,15H,2-9H2,1H3
InChIKeyXDMBEDSHCVUHFY-UHFFFAOYSA-N
XLogP1.92
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-4-methylcyclohexyl)-(oxan-4-yl)methanone?
The IUPAC name of (1-hydroxy-4-methylcyclohexyl)-(oxan-4-yl)methanone (CID 103450714) is (1-hydroxy-4-methylcyclohexyl)-(oxan-4-yl)methanone.
What is the SMILES notation for (1-hydroxy-4-methylcyclohexyl)-(oxan-4-yl)methanone?
The canonical SMILES for (1-hydroxy-4-methylcyclohexyl)-(oxan-4-yl)methanone is CC1CCC(O)(C(=O)C2CCOCC2)CC1.
What is the InChIKey of (1-hydroxy-4-methylcyclohexyl)-(oxan-4-yl)methanone?
The InChIKey is XDMBEDSHCVUHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-10-2-6-13(15,7-3-10)12(14)11-4-8-16-9-5-11/h10-11,15H,2-9H2,1H3.
What are the key properties of (1-hydroxy-4-methylcyclohexyl)-(oxan-4-yl)methanone?
(1-hydroxy-4-methylcyclohexyl)-(oxan-4-yl)methanone has a molecular weight of 226.32 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-4-methylcyclohexyl)-(oxan-4-yl)methanone is sourced from PubChem (CID 103450714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).