dibutyl hexanedioate

C14H26O4 — CID 7784

IUPACdibutyl hexanedioate
SMILESCCCCOC(=O)CCCCC(=O)OCCCC
InChIInChI=1S/C14H26O4/c1-3-5-11-17-13(15)9-7-8-10-14(16)18-12-6-4-2/h3-12H2,1-2H3
InChIKeyXTJFFFGAUHQWII-UHFFFAOYSA-N
MW258.36 g/mol
LogP3.23
Rot. Bonds11

About dibutyl hexanedioate

dibutyl hexanedioate (PubChem CID 7784) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is dibutyl hexanedioate.

Molecular Properties

Compound Namedibutyl hexanedioate
PubChem CID7784
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Namedibutyl hexanedioate
SMILESCCCCOC(=O)CCCCC(=O)OCCCC
InChIInChI=1S/C14H26O4/c1-3-5-11-17-13(15)9-7-8-10-14(16)18-12-6-4-2/h3-12H2,1-2H3
InChIKeyXTJFFFGAUHQWII-UHFFFAOYSA-N
XLogP3.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.23
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 hexanedioate?
The IUPAC name of dibutyl hexanedioate (CID 7784) is dibutyl hexanedioate.
What is the SMILES notation for dibutyl hexanedioate?
The canonical SMILES for dibutyl hexanedioate is CCCCOC(=O)CCCCC(=O)OCCCC.
What is the InChIKey of dibutyl hexanedioate?
The InChIKey is XTJFFFGAUHQWII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O4/c1-3-5-11-17-13(15)9-7-8-10-14(16)18-12-6-4-2/h3-12H2,1-2H3.
What are the key properties of dibutyl hexanedioate?
dibutyl hexanedioate has a molecular weight of 258.36 g/mol, XLogP of 3.23, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl hexanedioate is sourced from PubChem (CID 7784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).