dibutyl nonanedioate

C17H32O4 — CID 18016

IUPACdibutyl nonanedioate
SMILESCCCCOC(=O)CCCCCCCC(=O)OCCCC
InChIInChI=1S/C17H32O4/c1-3-5-14-20-16(18)12-10-8-7-9-11-13-17(19)21-15-6-4-2/h3-15H2,1-2H3
InChIKeyRISLXYINQFKFRL-UHFFFAOYSA-N
MW300.44 g/mol
LogP4.40
Rot. Bonds14

About dibutyl nonanedioate

dibutyl nonanedioate (PubChem CID 18016) has the molecular formula C17H32O4 and a molecular weight of 300.44 g/mol. Its IUPAC name is dibutyl nonanedioate.

Molecular Properties

Compound Namedibutyl nonanedioate
PubChem CID18016
Molecular FormulaC17H32O4
Molecular Weight300.44 g/mol
Exact Mass300.23
IUPAC Namedibutyl nonanedioate
SMILESCCCCOC(=O)CCCCCCCC(=O)OCCCC
InChIInChI=1S/C17H32O4/c1-3-5-14-20-16(18)12-10-8-7-9-11-13-17(19)21-15-6-4-2/h3-15H2,1-2H3
InChIKeyRISLXYINQFKFRL-UHFFFAOYSA-N
XLogP4.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 54.40
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 nonanedioate?
The IUPAC name of dibutyl nonanedioate (CID 18016) is dibutyl nonanedioate.
What is the SMILES notation for dibutyl nonanedioate?
The canonical SMILES for dibutyl nonanedioate is CCCCOC(=O)CCCCCCCC(=O)OCCCC.
What is the InChIKey of dibutyl nonanedioate?
The InChIKey is RISLXYINQFKFRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O4/c1-3-5-14-20-16(18)12-10-8-7-9-11-13-17(19)21-15-6-4-2/h3-15H2,1-2H3.
What are the key properties of dibutyl nonanedioate?
dibutyl nonanedioate has a molecular weight of 300.44 g/mol, XLogP of 4.40, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl nonanedioate is sourced from PubChem (CID 18016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).