dibutyl 2-butylpropanedioate

C15H28O4 — CID 13464422

IUPACdibutyl 2-butylpropanedioate
SMILESCCCCOC(=O)C(CCCC)C(=O)OCCCC
InChIInChI=1S/C15H28O4/c1-4-7-10-13(14(16)18-11-8-5-2)15(17)19-12-9-6-3/h13H,4-12H2,1-3H3
InChIKeyYNRBOJHRLRNFKI-UHFFFAOYSA-N
MW272.38 g/mol
LogP3.48
Rot. Bonds11

About dibutyl 2-butylpropanedioate

dibutyl 2-butylpropanedioate (PubChem CID 13464422) has the molecular formula C15H28O4 and a molecular weight of 272.38 g/mol. Its IUPAC name is dibutyl 2-butylpropanedioate.

Molecular Properties

Compound Namedibutyl 2-butylpropanedioate
PubChem CID13464422
Molecular FormulaC15H28O4
Molecular Weight272.38 g/mol
Exact Mass272.20
IUPAC Namedibutyl 2-butylpropanedioate
SMILESCCCCOC(=O)C(CCCC)C(=O)OCCCC
InChIInChI=1S/C15H28O4/c1-4-7-10-13(14(16)18-11-8-5-2)15(17)19-12-9-6-3/h13H,4-12H2,1-3H3
InChIKeyYNRBOJHRLRNFKI-UHFFFAOYSA-N
XLogP3.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dibutyl 2-butylpropanedioate?
The IUPAC name of dibutyl 2-butylpropanedioate (CID 13464422) is dibutyl 2-butylpropanedioate.
What is the SMILES notation for dibutyl 2-butylpropanedioate?
The canonical SMILES for dibutyl 2-butylpropanedioate is CCCCOC(=O)C(CCCC)C(=O)OCCCC.
What is the InChIKey of dibutyl 2-butylpropanedioate?
The InChIKey is YNRBOJHRLRNFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O4/c1-4-7-10-13(14(16)18-11-8-5-2)15(17)19-12-9-6-3/h13H,4-12H2,1-3H3.
What are the key properties of dibutyl 2-butylpropanedioate?
dibutyl 2-butylpropanedioate has a molecular weight of 272.38 g/mol, XLogP of 3.48, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl 2-butylpropanedioate is sourced from PubChem (CID 13464422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).