dibutyl butanedioate

C12H22O4 — CID 8830

💊View drug profile → dibutylsuccinate
IUPACdibutyl butanedioate
SMILESCCCCOC(=O)CCC(=O)OCCCC
InChIInChI=1S/C12H22O4/c1-3-5-9-15-11(13)7-8-12(14)16-10-6-4-2/h3-10H2,1-2H3
InChIKeyYUXIBTJKHLUKBD-UHFFFAOYSA-N
MW230.30 g/mol
LogP2.45
Rot. Bonds9

About dibutyl butanedioate

dibutyl butanedioate (PubChem CID 8830) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is dibutyl butanedioate.

Molecular Properties

Compound Namedibutyl butanedioate
PubChem CID8830
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Namedibutyl butanedioate
SMILESCCCCOC(=O)CCC(=O)OCCCC
InChIInChI=1S/C12H22O4/c1-3-5-9-15-11(13)7-8-12(14)16-10-6-4-2/h3-10H2,1-2H3
InChIKeyYUXIBTJKHLUKBD-UHFFFAOYSA-N
XLogP2.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Dimethyl Succinate
CID 7820
Butyl butyrate
CID 7983
Diethyl Succinate
CID 31249
Monoethyl succinate
CID 70610
Diisobutyl Succinate
CID 70214
Diisopropyl succinate
CID 70213
Dipropyl succinate
CID 13549
Diisopentyl succinate
CID 69956
Butanedioic acid, 1-ethyl 4-methyl ester
CID 522068
Ethyl isopentyl succinate
CID 119794
Butanedioic acid, 1-butyl ester
CID 78829
Dipentyl succinate
CID 69528

Frequently Asked Questions

What is the IUPAC name of dibutyl butanedioate?
The IUPAC name of dibutyl butanedioate (CID 8830) is dibutyl butanedioate.
What is the SMILES notation for dibutyl butanedioate?
The canonical SMILES for dibutyl butanedioate is CCCCOC(=O)CCC(=O)OCCCC.
What is the InChIKey of dibutyl butanedioate?
The InChIKey is YUXIBTJKHLUKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-3-5-9-15-11(13)7-8-12(14)16-10-6-4-2/h3-10H2,1-2H3.
What are the key properties of dibutyl butanedioate?
dibutyl butanedioate has a molecular weight of 230.30 g/mol, XLogP of 2.45, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl butanedioate is sourced from PubChem (CID 8830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).