5-[2-(5-acetyloxypentyl)-3,4-dioxocyclobuten-1-yl]pentyl acetate

C18H26O6 — CID 10893117

IUPAC5-[2-(5-acetyloxypentyl)-3,4-dioxocyclobuten-1-yl]pentyl acetate
SMILESCC(=O)OCCCCCc1c(CCCCCOC(C)=O)c(=O)c1=O
InChIInChI=1S/C18H26O6/c1-13(19)23-11-7-3-5-9-15-16(18(22)17(15)21)10-6-4-8-12-24-14(2)20/h3-12H2,1-2H3
InChIKeyQACMKXLUGODWFY-UHFFFAOYSA-N
MW338.40 g/mol
LogP1.83
Rot. Bonds12

About 5-[2-(5-acetyloxypentyl)-3,4-dioxocyclobuten-1-yl]pentyl acetate

5-[2-(5-acetyloxypentyl)-3,4-dioxocyclobuten-1-yl]pentyl acetate (PubChem CID 10893117) has the molecular formula C18H26O6 and a molecular weight of 338.40 g/mol. Its IUPAC name is 5-[2-(5-acetyloxypentyl)-3,4-dioxocyclobuten-1-yl]pentyl acetate.

Molecular Properties

Compound Name5-[2-(5-acetyloxypentyl)-3,4-dioxocyclobuten-1-yl]pentyl acetate
PubChem CID10893117
Molecular FormulaC18H26O6
Molecular Weight338.40 g/mol
Exact Mass338.17
IUPAC Name5-[2-(5-acetyloxypentyl)-3,4-dioxocyclobuten-1-yl]pentyl acetate
SMILESCC(=O)OCCCCCc1c(CCCCCOC(C)=O)c(=O)c1=O
InChIInChI=1S/C18H26O6/c1-13(19)23-11-7-3-5-9-15-16(18(22)17(15)21)10-6-4-8-12-24-14(2)20/h3-12H2,1-2H3
InChIKeyQACMKXLUGODWFY-UHFFFAOYSA-N
XLogP1.83
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[2-(5-acetyloxypentyl)-3,4-dioxocyclobuten-1-yl]pentyl 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

1-Cyclopentene-1-acetic acid, 3-oxo-2-pentyl-, methyl ester
CID 90634
Ethyl 5-oxocyclopent-1-ene-1-heptanoate
CID 15573491
Ethyl 3-(3-oxocyclopenten-1-yl)propanoate
CID 14175309
Ethyl 4-(3-oxocyclopenten-1-yl)butanoate
CID 86175856
Ethyl 7-(3,5-dioxocyclopenten-1-yl)heptanoate
CID 21428472
Butyl 5-oxocyclopent-1-ene-1-heptanoate
CID 104207
1-Cyclohexene-1,2-dicarboxylic acid, dioctyl ester
CID 15014795
Propan-2-yl 7-[2-(4,4-difluoro-3-oxononyl)-5-oxocyclopenten-1-yl]heptanoate
CID 90754310
Propan-2-yl 9-[2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopenten-1-yl]nonanoate
CID 91231526
Propan-2-yl 7-[2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopenten-1-yl]heptanoate
CID 91286510
3-Methyl-4-(15-oxohexadecyl)furan-2,5-dione
CID 334785
16-(4-Methyl-2,5-dioxo-2,5-dihydrofuran-3-yl)hexadecan-2-yl acetate
CID 334787

Frequently Asked Questions

What is the IUPAC name of 5-[2-(5-acetyloxypentyl)-3,4-dioxocyclobuten-1-yl]pentyl acetate?
The IUPAC name of 5-[2-(5-acetyloxypentyl)-3,4-dioxocyclobuten-1-yl]pentyl acetate (CID 10893117) is 5-[2-(5-acetyloxypentyl)-3,4-dioxocyclobuten-1-yl]pentyl acetate.
What is the SMILES notation for 5-[2-(5-acetyloxypentyl)-3,4-dioxocyclobuten-1-yl]pentyl acetate?
The canonical SMILES for 5-[2-(5-acetyloxypentyl)-3,4-dioxocyclobuten-1-yl]pentyl acetate is CC(=O)OCCCCCc1c(CCCCCOC(C)=O)c(=O)c1=O.
What is the InChIKey of 5-[2-(5-acetyloxypentyl)-3,4-dioxocyclobuten-1-yl]pentyl acetate?
The InChIKey is QACMKXLUGODWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O6/c1-13(19)23-11-7-3-5-9-15-16(18(22)17(15)21)10-6-4-8-12-24-14(2)20/h3-12H2,1-2H3.
What are the key properties of 5-[2-(5-acetyloxypentyl)-3,4-dioxocyclobuten-1-yl]pentyl acetate?
5-[2-(5-acetyloxypentyl)-3,4-dioxocyclobuten-1-yl]pentyl acetate has a molecular weight of 338.40 g/mol, XLogP of 1.83, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(5-acetyloxypentyl)-3,4-dioxocyclobuten-1-yl]pentyl acetate is sourced from PubChem (CID 10893117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).