(1-hydroxy-3-methylcyclohexyl) acetate

C9H16O3 — CID 174818482

IUPAC(1-hydroxy-3-methylcyclohexyl) acetate
SMILESCC(=O)OC1(O)CCCC(C)C1
InChIInChI=1S/C9H16O3/c1-7-4-3-5-9(11,6-7)12-8(2)10/h7,11H,3-6H2,1-2H3
InChIKeyXZMRPPAWFUZMGB-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.45
Rot. Bonds1

About (1-hydroxy-3-methylcyclohexyl) acetate

(1-hydroxy-3-methylcyclohexyl) acetate (PubChem CID 174818482) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is (1-hydroxy-3-methylcyclohexyl) acetate.

Molecular Properties

Compound Name(1-hydroxy-3-methylcyclohexyl) acetate
PubChem CID174818482
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name(1-hydroxy-3-methylcyclohexyl) acetate
SMILESCC(=O)OC1(O)CCCC(C)C1
InChIInChI=1S/C9H16O3/c1-7-4-3-5-9(11,6-7)12-8(2)10/h7,11H,3-6H2,1-2H3
InChIKeyXZMRPPAWFUZMGB-UHFFFAOYSA-N
XLogP1.45
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-3-methylcyclohexyl) acetate?
The IUPAC name of (1-hydroxy-3-methylcyclohexyl) acetate (CID 174818482) is (1-hydroxy-3-methylcyclohexyl) acetate.
What is the SMILES notation for (1-hydroxy-3-methylcyclohexyl) acetate?
The canonical SMILES for (1-hydroxy-3-methylcyclohexyl) acetate is CC(=O)OC1(O)CCCC(C)C1.
What is the InChIKey of (1-hydroxy-3-methylcyclohexyl) acetate?
The InChIKey is XZMRPPAWFUZMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-7-4-3-5-9(11,6-7)12-8(2)10/h7,11H,3-6H2,1-2H3.
What are the key properties of (1-hydroxy-3-methylcyclohexyl) acetate?
(1-hydroxy-3-methylcyclohexyl) acetate has a molecular weight of 172.22 g/mol, XLogP of 1.45, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-3-methylcyclohexyl) acetate is sourced from PubChem (CID 174818482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).