dipentyl hexanedioate

C16H30O4 — CID 26404

IUPACdipentyl hexanedioate
SMILESCCCCCOC(=O)CCCCC(=O)OCCCCC
InChIInChI=1S/C16H30O4/c1-3-5-9-13-19-15(17)11-7-8-12-16(18)20-14-10-6-4-2/h3-14H2,1-2H3
InChIKeyUPPJFVSCGFPFHM-UHFFFAOYSA-N
MW286.41 g/mol
LogP4.01
Rot. Bonds13

About dipentyl hexanedioate

dipentyl hexanedioate (PubChem CID 26404) has the molecular formula C16H30O4 and a molecular weight of 286.41 g/mol. Its IUPAC name is dipentyl hexanedioate.

Molecular Properties

Compound Namedipentyl hexanedioate
PubChem CID26404
Molecular FormulaC16H30O4
Molecular Weight286.41 g/mol
Exact Mass286.21
IUPAC Namedipentyl hexanedioate
SMILESCCCCCOC(=O)CCCCC(=O)OCCCCC
InChIInChI=1S/C16H30O4/c1-3-5-9-13-19-15(17)11-7-8-12-16(18)20-14-10-6-4-2/h3-14H2,1-2H3
InChIKeyUPPJFVSCGFPFHM-UHFFFAOYSA-N
XLogP4.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.41
LogP ≤ 54.01
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 dipentyl hexanedioate?
The IUPAC name of dipentyl hexanedioate (CID 26404) is dipentyl hexanedioate.
What is the SMILES notation for dipentyl hexanedioate?
The canonical SMILES for dipentyl hexanedioate is CCCCCOC(=O)CCCCC(=O)OCCCCC.
What is the InChIKey of dipentyl hexanedioate?
The InChIKey is UPPJFVSCGFPFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O4/c1-3-5-9-13-19-15(17)11-7-8-12-16(18)20-14-10-6-4-2/h3-14H2,1-2H3.
What are the key properties of dipentyl hexanedioate?
dipentyl hexanedioate has a molecular weight of 286.41 g/mol, XLogP of 4.01, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dipentyl hexanedioate is sourced from PubChem (CID 26404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).