dibutyl 2-methylbutanedioate

C13H24O4 — CID 575559

IUPACdibutyl 2-methylbutanedioate
SMILESCCCCOC(=O)CC(C)C(=O)OCCCC
InChIInChI=1S/C13H24O4/c1-4-6-8-16-12(14)10-11(3)13(15)17-9-7-5-2/h11H,4-10H2,1-3H3
InChIKeyYJWVESZJWLFYQF-UHFFFAOYSA-N
MW244.33 g/mol
LogP2.70
Rot. Bonds9

About dibutyl 2-methylbutanedioate

dibutyl 2-methylbutanedioate (PubChem CID 575559) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is dibutyl 2-methylbutanedioate.

Molecular Properties

Compound Namedibutyl 2-methylbutanedioate
PubChem CID575559
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Namedibutyl 2-methylbutanedioate
SMILESCCCCOC(=O)CC(C)C(=O)OCCCC
InChIInChI=1S/C13H24O4/c1-4-6-8-16-12(14)10-11(3)13(15)17-9-7-5-2/h11H,4-10H2,1-3H3
InChIKeyYJWVESZJWLFYQF-UHFFFAOYSA-N
XLogP2.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 52.70
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

Dibutyl succinate
CID 8830
Isoamyl butyrate
CID 7795
Butyl 2-methyl butyrate
CID 61812
Isoamyl propionate
CID 7772
Isobutyl butyrate
CID 10885
Diethyl Succinate
CID 31249
2-Methylbutyl isovalerate
CID 62445
Butyl isovalerate
CID 7981
Propyl isovalerate
CID 11176
Isobutyl isovalerate
CID 11514
Isoamyl isovalerate
CID 12613
Isoamyl isobutyrate
CID 519786

Frequently Asked Questions

What is the IUPAC name of dibutyl 2-methylbutanedioate?
The IUPAC name of dibutyl 2-methylbutanedioate (CID 575559) is dibutyl 2-methylbutanedioate.
What is the SMILES notation for dibutyl 2-methylbutanedioate?
The canonical SMILES for dibutyl 2-methylbutanedioate is CCCCOC(=O)CC(C)C(=O)OCCCC.
What is the InChIKey of dibutyl 2-methylbutanedioate?
The InChIKey is YJWVESZJWLFYQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4/c1-4-6-8-16-12(14)10-11(3)13(15)17-9-7-5-2/h11H,4-10H2,1-3H3.
What are the key properties of dibutyl 2-methylbutanedioate?
dibutyl 2-methylbutanedioate has a molecular weight of 244.33 g/mol, XLogP of 2.70, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl 2-methylbutanedioate is sourced from PubChem (CID 575559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).