dibutyl 3-methylhexanedioate

C15H28O4 — CID 607982

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

About dibutyl 3-methylhexanedioate

dibutyl 3-methylhexanedioate (PubChem CID 607982) has the molecular formula C15H28O4 and a molecular weight of 272.38 g/mol. Its IUPAC name is dibutyl 3-methylhexanedioate.

Molecular Properties

Compound Namedibutyl 3-methylhexanedioate
PubChem CID607982
Molecular FormulaC15H28O4
Molecular Weight272.38 g/mol
Exact Mass272.20
IUPAC Namedibutyl 3-methylhexanedioate
SMILESCCCCOC(=O)CCC(C)CC(=O)OCCCC
InChIInChI=1S/C15H28O4/c1-4-6-10-18-14(16)9-8-13(3)12-15(17)19-11-7-5-2/h13H,4-12H2,1-3H3
InChIKeyJIZBKLUGLZMRMK-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'}

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Frequently Asked Questions

What is the IUPAC name of dibutyl 3-methylhexanedioate?
The IUPAC name of dibutyl 3-methylhexanedioate (CID 607982) is dibutyl 3-methylhexanedioate.
What is the SMILES notation for dibutyl 3-methylhexanedioate?
The canonical SMILES for dibutyl 3-methylhexanedioate is CCCCOC(=O)CCC(C)CC(=O)OCCCC.
What is the InChIKey of dibutyl 3-methylhexanedioate?
The InChIKey is JIZBKLUGLZMRMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O4/c1-4-6-10-18-14(16)9-8-13(3)12-15(17)19-11-7-5-2/h13H,4-12H2,1-3H3.
What are the key properties of dibutyl 3-methylhexanedioate?
dibutyl 3-methylhexanedioate 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 3-methylhexanedioate is sourced from PubChem (CID 607982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).