[(4Z)-2-acetyloxycyclooct-4-en-1-yl] acetate

C12H18O4 — CID 18541564

IUPAC[(4Z)-2-acetyloxycyclooct-4-en-1-yl] acetate
SMILESCC(=O)OC1C/C=C\CCCC1OC(C)=O
InChIInChI=1S/C12H18O4/c1-9(13)15-11-7-5-3-4-6-8-12(11)16-10(2)14/h3,5,11-12H,4,6-8H2,1-2H3/b5-3-
InChIKeyJMSMFEGNVNGARB-HYXAFXHYSA-N
MW226.27 g/mol
LogP1.98
Rot. Bonds2

About [(4Z)-2-acetyloxycyclooct-4-en-1-yl] acetate

[(4Z)-2-acetyloxycyclooct-4-en-1-yl] acetate (PubChem CID 18541564) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is [(4Z)-2-acetyloxycyclooct-4-en-1-yl] acetate.

Molecular Properties

Compound Name[(4Z)-2-acetyloxycyclooct-4-en-1-yl] acetate
PubChem CID18541564
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name[(4Z)-2-acetyloxycyclooct-4-en-1-yl] acetate
SMILESCC(=O)OC1C/C=C\CCCC1OC(C)=O
InChIInChI=1S/C12H18O4/c1-9(13)15-11-7-5-3-4-6-8-12(11)16-10(2)14/h3,5,11-12H,4,6-8H2,1-2H3/b5-3-
InChIKeyJMSMFEGNVNGARB-HYXAFXHYSA-N
XLogP1.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(4Z)-2-acetyloxycyclooct-4-en-1-yl] 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

CID 6440782
CID 6440782
CID 5381515
CID 5381515
CID 5352505
CID 5352505
CID 5352498
CID 5352498
CID 5352507
CID 5352507
CID 10987189
CID 10987189
CID 162914412
CID 162914412
CID 5352501
CID 5352501
CID 11791320
CID 11791320
CID 13284099
CID 13284099
CID 15041665
CID 15041665
CID 54125644
CID 54125644

Frequently Asked Questions

What is the IUPAC name of [(4Z)-2-acetyloxycyclooct-4-en-1-yl] acetate?
The IUPAC name of [(4Z)-2-acetyloxycyclooct-4-en-1-yl] acetate (CID 18541564) is [(4Z)-2-acetyloxycyclooct-4-en-1-yl] acetate.
What is the SMILES notation for [(4Z)-2-acetyloxycyclooct-4-en-1-yl] acetate?
The canonical SMILES for [(4Z)-2-acetyloxycyclooct-4-en-1-yl] acetate is CC(=O)OC1C/C=C\CCCC1OC(C)=O.
What is the InChIKey of [(4Z)-2-acetyloxycyclooct-4-en-1-yl] acetate?
The InChIKey is JMSMFEGNVNGARB-HYXAFXHYSA-N. The full InChI is InChI=1S/C12H18O4/c1-9(13)15-11-7-5-3-4-6-8-12(11)16-10(2)14/h3,5,11-12H,4,6-8H2,1-2H3/b5-3-.
What are the key properties of [(4Z)-2-acetyloxycyclooct-4-en-1-yl] acetate?
[(4Z)-2-acetyloxycyclooct-4-en-1-yl] acetate has a molecular weight of 226.27 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4Z)-2-acetyloxycyclooct-4-en-1-yl] acetate is sourced from PubChem (CID 18541564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).