(5-acetyloxycyclohex-3-en-1-yl)methyl acetate

C11H16O4 — CID 13494679

IUPAC(5-acetyloxycyclohex-3-en-1-yl)methyl acetate
SMILESCC(=O)OCC1CC=CC(OC(C)=O)C1
InChIInChI=1S/C11H16O4/c1-8(12)14-7-10-4-3-5-11(6-10)15-9(2)13/h3,5,10-11H,4,6-7H2,1-2H3
InChIKeyKVRBCTSYCNERMI-UHFFFAOYSA-N
MW212.24 g/mol
LogP1.45
Rot. Bonds3

About (5-acetyloxycyclohex-3-en-1-yl)methyl acetate

(5-acetyloxycyclohex-3-en-1-yl)methyl acetate (PubChem CID 13494679) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is (5-acetyloxycyclohex-3-en-1-yl)methyl acetate.

Molecular Properties

Compound Name(5-acetyloxycyclohex-3-en-1-yl)methyl acetate
PubChem CID13494679
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name(5-acetyloxycyclohex-3-en-1-yl)methyl acetate
SMILESCC(=O)OCC1CC=CC(OC(C)=O)C1
InChIInChI=1S/C11H16O4/c1-8(12)14-7-10-4-3-5-11(6-10)15-9(2)13/h3,5,10-11H,4,6-7H2,1-2H3
InChIKeyKVRBCTSYCNERMI-UHFFFAOYSA-N
XLogP1.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5-acetyloxycyclohex-3-en-1-yl)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

Carvyl acetate
CID 7335
Carvyl propionate, (+-)-
CID 7336
2-Cyclohexen-1-ol, 2-methyl-5-(1-methylethenyl)-, 1-acetate, (1R,5R)-rel-
CID 102024
Carvyl acetate, (1S,5R)-
CID 81505
Carvyl acetate, (1S,5S)-
CID 81544
2-Cyclohexen-1-ol, 2-methyl-5-(1-methylethenyl)-, acetate, (1R-trans)-
CID 6951358
2-Cyclohexen-1-ol, 5-methylene-6-(1-methylethenyl)-, acetate, (1S-cis)-
CID 208438
[(1S,4S,5R)-4-acetyloxy-6-methylidene-5-prop-1-en-2-ylcyclohex-2-en-1-yl] (E)-2-methylbut-2-enoate
CID 163189224
Carvyl propionate, cis-(+/-)-
CID 688054
2-Methyl-5-(1-methylvinyl)-2-cyclohexen-1-yl isovalerate
CID 216439
Npc94448
CID 545235
Piperityl acetate
CID 102578

Frequently Asked Questions

What is the IUPAC name of (5-acetyloxycyclohex-3-en-1-yl)methyl acetate?
The IUPAC name of (5-acetyloxycyclohex-3-en-1-yl)methyl acetate (CID 13494679) is (5-acetyloxycyclohex-3-en-1-yl)methyl acetate.
What is the SMILES notation for (5-acetyloxycyclohex-3-en-1-yl)methyl acetate?
The canonical SMILES for (5-acetyloxycyclohex-3-en-1-yl)methyl acetate is CC(=O)OCC1CC=CC(OC(C)=O)C1.
What is the InChIKey of (5-acetyloxycyclohex-3-en-1-yl)methyl acetate?
The InChIKey is KVRBCTSYCNERMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-8(12)14-7-10-4-3-5-11(6-10)15-9(2)13/h3,5,10-11H,4,6-7H2,1-2H3.
What are the key properties of (5-acetyloxycyclohex-3-en-1-yl)methyl acetate?
(5-acetyloxycyclohex-3-en-1-yl)methyl acetate has a molecular weight of 212.24 g/mol, XLogP of 1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyloxycyclohex-3-en-1-yl)methyl acetate is sourced from PubChem (CID 13494679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).