dibutyl decanedioate

C18H34O4 — CID 7986

IUPACdibutyl decanedioate
SMILESCCCCOC(=O)CCCCCCCCC(=O)OCCCC
InChIInChI=1S/C18H34O4/c1-3-5-15-21-17(19)13-11-9-7-8-10-12-14-18(20)22-16-6-4-2/h3-16H2,1-2H3
InChIKeyPYGXAGIECVVIOZ-UHFFFAOYSA-N
MW314.47 g/mol
LogP4.79
Rot. Bonds15

About dibutyl decanedioate

dibutyl decanedioate (PubChem CID 7986) has the molecular formula C18H34O4 and a molecular weight of 314.47 g/mol. Its IUPAC name is dibutyl decanedioate.

Molecular Properties

Compound Namedibutyl decanedioate
PubChem CID7986
Molecular FormulaC18H34O4
Molecular Weight314.47 g/mol
Exact Mass314.25
IUPAC Namedibutyl decanedioate
SMILESCCCCOC(=O)CCCCCCCCC(=O)OCCCC
InChIInChI=1S/C18H34O4/c1-3-5-15-21-17(19)13-11-9-7-8-10-12-14-18(20)22-16-6-4-2/h3-16H2,1-2H3
InChIKeyPYGXAGIECVVIOZ-UHFFFAOYSA-N
XLogP4.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 54.79
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 decanedioate?
The IUPAC name of dibutyl decanedioate (CID 7986) is dibutyl decanedioate.
What is the SMILES notation for dibutyl decanedioate?
The canonical SMILES for dibutyl decanedioate is CCCCOC(=O)CCCCCCCCC(=O)OCCCC.
What is the InChIKey of dibutyl decanedioate?
The InChIKey is PYGXAGIECVVIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O4/c1-3-5-15-21-17(19)13-11-9-7-8-10-12-14-18(20)22-16-6-4-2/h3-16H2,1-2H3.
What are the key properties of dibutyl decanedioate?
dibutyl decanedioate has a molecular weight of 314.47 g/mol, XLogP of 4.79, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl decanedioate is sourced from PubChem (CID 7986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).