(3-octyl-2-oxocyclopent-3-en-1-yl) acetate

C15H24O3 — CID 24975648

IUPAC(3-octyl-2-oxocyclopent-3-en-1-yl) acetate
SMILESCCCCCCCCC1=CCC(OC(C)=O)C1=O
InChIInChI=1S/C15H24O3/c1-3-4-5-6-7-8-9-13-10-11-14(15(13)17)18-12(2)16/h10,14H,3-9,11H2,1-2H3
InChIKeyRWHJGRKHACQYDJ-UHFFFAOYSA-N
MW252.35 g/mol
LogP3.57
Rot. Bonds8

About (3-octyl-2-oxocyclopent-3-en-1-yl) acetate

(3-octyl-2-oxocyclopent-3-en-1-yl) acetate (PubChem CID 24975648) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (3-octyl-2-oxocyclopent-3-en-1-yl) acetate.

Molecular Properties

Compound Name(3-octyl-2-oxocyclopent-3-en-1-yl) acetate
PubChem CID24975648
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(3-octyl-2-oxocyclopent-3-en-1-yl) acetate
SMILESCCCCCCCCC1=CCC(OC(C)=O)C1=O
InChIInChI=1S/C15H24O3/c1-3-4-5-6-7-8-9-13-10-11-14(15(13)17)18-12(2)16/h10,14H,3-9,11H2,1-2H3
InChIKeyRWHJGRKHACQYDJ-UHFFFAOYSA-N
XLogP3.57
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3-octyl-2-oxocyclopent-3-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

3(2H)-Furanone, 5-methyl-2-octyl-
CID 529383
3(2H)-Furanone, 2-hexyl-5-methyl-
CID 566912
1-Cyclohexene-1-acetic acid, 1-methylethyl ester
CID 175572
2-(Acetyloxy)-5-methoxy-3-undecyl-2,5-cyclohexadiene-1,4-dione
CID 11348680
(3E,6S,16R)-6-methoxy-3,16-dimethyl-1-oxacyclohexadec-3-ene-2,5-dione
CID 56660110
Methyl 5-oxocyclopent-1-ene-1-heptanoate
CID 2777884
3-(3-Oxo-cyclopent-1-enyl)-propionic acid methyl ester
CID 11182843
Ethyl 5-oxocyclopent-1-ene-1-heptanoate
CID 15573491
methyl (7E)-7-(2-oxocyclopent-3-en-1-ylidene)heptanoate
CID 44442761
[2-(3,7-Dimethylocta-2,6-dienyl)-5-hexyl-3,6-dioxocyclohexa-1,4-dien-1-yl] acetate
CID 162903611
(2R)-2-hexyl-5-methylfuran-3-one
CID 162906851
(2R)-5-methyl-2-octylfuran-3-one
CID 162966106

Frequently Asked Questions

What is the IUPAC name of (3-octyl-2-oxocyclopent-3-en-1-yl) acetate?
The IUPAC name of (3-octyl-2-oxocyclopent-3-en-1-yl) acetate (CID 24975648) is (3-octyl-2-oxocyclopent-3-en-1-yl) acetate.
What is the SMILES notation for (3-octyl-2-oxocyclopent-3-en-1-yl) acetate?
The canonical SMILES for (3-octyl-2-oxocyclopent-3-en-1-yl) acetate is CCCCCCCCC1=CCC(OC(C)=O)C1=O.
What is the InChIKey of (3-octyl-2-oxocyclopent-3-en-1-yl) acetate?
The InChIKey is RWHJGRKHACQYDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O3/c1-3-4-5-6-7-8-9-13-10-11-14(15(13)17)18-12(2)16/h10,14H,3-9,11H2,1-2H3.
What are the key properties of (3-octyl-2-oxocyclopent-3-en-1-yl) acetate?
(3-octyl-2-oxocyclopent-3-en-1-yl) acetate has a molecular weight of 252.35 g/mol, XLogP of 3.57, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-octyl-2-oxocyclopent-3-en-1-yl) acetate is sourced from PubChem (CID 24975648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).