[acetyloxy(cyclohexyl)methyl] acetate

C11H18O4 — CID 537139

IUPAC[acetyloxy(cyclohexyl)methyl] acetate
SMILESCC(=O)OC(OC(C)=O)C1CCCCC1
InChIInChI=1S/C11H18O4/c1-8(12)14-11(15-9(2)13)10-6-4-3-5-7-10/h10-11H,3-7H2,1-2H3
InChIKeyQJNWCLHMVRRJPM-UHFFFAOYSA-N
MW214.26 g/mol
LogP2.02
Rot. Bonds3

About [acetyloxy(cyclohexyl)methyl] acetate

[acetyloxy(cyclohexyl)methyl] acetate (PubChem CID 537139) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is [acetyloxy(cyclohexyl)methyl] acetate.

Molecular Properties

Compound Name[acetyloxy(cyclohexyl)methyl] acetate
PubChem CID537139
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Name[acetyloxy(cyclohexyl)methyl] acetate
SMILESCC(=O)OC(OC(C)=O)C1CCCCC1
InChIInChI=1S/C11H18O4/c1-8(12)14-11(15-9(2)13)10-6-4-3-5-7-10/h10-11H,3-7H2,1-2H3
InChIKeyQJNWCLHMVRRJPM-UHFFFAOYSA-N
XLogP2.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [acetyloxy(cyclohexyl)methyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Cyclohexylmethyl acetate
CID 244762
Carbonic acid, ethyl cyclohexylmethyl ester
CID 23388344
Carbonic acid, propyl cyclohexylmethyl ester
CID 54355814
Carbonic acid, butyl cyclohexylmethyl ester
CID 68436539
Carbonic acid, isobutyl cyclohexylmethyl ester
CID 68952773
Cyclohexane, (diethoxymethyl)-
CID 10943197
[Acetyloxy(cyclopentyl)methyl] acetate
CID 12734264
(2,2-Diethoxyethyl)cyclohexane
CID 13163948
Valdice
CID 185249
(6,6-Dimethoxy-4-methylhexyl) acetate
CID 13945692
1-Methoxyethoxymethylcyclohexane
CID 21363341
(3-Cyclohexyl-1-hydroxypropyl) acetate
CID 91329092

Frequently Asked Questions

What is the IUPAC name of [acetyloxy(cyclohexyl)methyl] acetate?
The IUPAC name of [acetyloxy(cyclohexyl)methyl] acetate (CID 537139) is [acetyloxy(cyclohexyl)methyl] acetate.
What is the SMILES notation for [acetyloxy(cyclohexyl)methyl] acetate?
The canonical SMILES for [acetyloxy(cyclohexyl)methyl] acetate is CC(=O)OC(OC(C)=O)C1CCCCC1.
What is the InChIKey of [acetyloxy(cyclohexyl)methyl] acetate?
The InChIKey is QJNWCLHMVRRJPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4/c1-8(12)14-11(15-9(2)13)10-6-4-3-5-7-10/h10-11H,3-7H2,1-2H3.
What are the key properties of [acetyloxy(cyclohexyl)methyl] acetate?
[acetyloxy(cyclohexyl)methyl] acetate has a molecular weight of 214.26 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [acetyloxy(cyclohexyl)methyl] acetate is sourced from PubChem (CID 537139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).