dibutyl 2,5-dioxohexanedioate

C14H22O6 — CID 90415648

IUPACdibutyl 2,5-dioxohexanedioate
SMILESCCCCOC(=O)C(=O)CCC(=O)C(=O)OCCCC
InChIInChI=1S/C14H22O6/c1-3-5-9-19-13(17)11(15)7-8-12(16)14(18)20-10-6-4-2/h3-10H2,1-2H3
InChIKeyBZMFFMSVOMHXIR-UHFFFAOYSA-N
MW286.32 g/mol
LogP1.59
Rot. Bonds11

About dibutyl 2,5-dioxohexanedioate

dibutyl 2,5-dioxohexanedioate (PubChem CID 90415648) has the molecular formula C14H22O6 and a molecular weight of 286.32 g/mol. Its IUPAC name is dibutyl 2,5-dioxohexanedioate.

Molecular Properties

Compound Namedibutyl 2,5-dioxohexanedioate
PubChem CID90415648
Molecular FormulaC14H22O6
Molecular Weight286.32 g/mol
Exact Mass286.14
IUPAC Namedibutyl 2,5-dioxohexanedioate
SMILESCCCCOC(=O)C(=O)CCC(=O)C(=O)OCCCC
InChIInChI=1S/C14H22O6/c1-3-5-9-19-13(17)11(15)7-8-12(16)14(18)20-10-6-4-2/h3-10H2,1-2H3
InChIKeyBZMFFMSVOMHXIR-UHFFFAOYSA-N
XLogP1.59
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 51.59
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 dibutyl 2,5-dioxohexanedioate 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

hexadecyl 2-oxooctanoate
CID 145051782
butyl 3-bromo-2-oxopropanoate
CID 23332070
dibutyl 2,3-dipropylbut-2-enedioate
CID 123631686
acetic acid;dibutyl oxalate
CID 175057200
dibutyl (Z)-2,3-dimethylbut-2-enedioate
CID 87788407
dibutyl (Z)-2-hexyl-3-octylbut-2-enedioate
CID 88548926
dibutyl (Z)-2-hexyl-3-pentylbut-2-enedioate
CID 88549187
ditridecyl oxalate
CID 18377796
dibutyl 2,3-di(ethylidene)butanedioate
CID 89106710
ethyl 2-oxoheptanoate
CID 11745091
dibutyl 2,3-di(propan-2-yl)but-2-enedioate
CID 123256400
butyl 2-hydroxyprop-2-enoate
CID 18317140

Frequently Asked Questions

What is the IUPAC name of dibutyl 2,5-dioxohexanedioate?
The IUPAC name of dibutyl 2,5-dioxohexanedioate (CID 90415648) is dibutyl 2,5-dioxohexanedioate.
What is the SMILES notation for dibutyl 2,5-dioxohexanedioate?
The canonical SMILES for dibutyl 2,5-dioxohexanedioate is CCCCOC(=O)C(=O)CCC(=O)C(=O)OCCCC.
What is the InChIKey of dibutyl 2,5-dioxohexanedioate?
The InChIKey is BZMFFMSVOMHXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O6/c1-3-5-9-19-13(17)11(15)7-8-12(16)14(18)20-10-6-4-2/h3-10H2,1-2H3.
What are the key properties of dibutyl 2,5-dioxohexanedioate?
dibutyl 2,5-dioxohexanedioate has a molecular weight of 286.32 g/mol, XLogP of 1.59, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl 2,5-dioxohexanedioate is sourced from PubChem (CID 90415648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).