dipentyl pentanedioate

C15H28O4 — CID 3016634

IUPACdipentyl pentanedioate
SMILESCCCCCOC(=O)CCCC(=O)OCCCCC
InChIInChI=1S/C15H28O4/c1-3-5-7-12-18-14(16)10-9-11-15(17)19-13-8-6-4-2/h3-13H2,1-2H3
InChIKeyMSICJOVDFUZPDG-UHFFFAOYSA-N
MW272.38 g/mol
LogP3.62
Rot. Bonds12

About dipentyl pentanedioate

dipentyl pentanedioate (PubChem CID 3016634) has the molecular formula C15H28O4 and a molecular weight of 272.38 g/mol. Its IUPAC name is dipentyl pentanedioate.

Molecular Properties

Compound Namedipentyl pentanedioate
PubChem CID3016634
Molecular FormulaC15H28O4
Molecular Weight272.38 g/mol
Exact Mass272.20
IUPAC Namedipentyl pentanedioate
SMILESCCCCCOC(=O)CCCC(=O)OCCCCC
InChIInChI=1S/C15H28O4/c1-3-5-7-12-18-14(16)10-9-11-15(17)19-13-8-6-4-2/h3-13H2,1-2H3
InChIKeyMSICJOVDFUZPDG-UHFFFAOYSA-N
XLogP3.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 53.62
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 pentanedioate?
The IUPAC name of dipentyl pentanedioate (CID 3016634) is dipentyl pentanedioate.
What is the SMILES notation for dipentyl pentanedioate?
The canonical SMILES for dipentyl pentanedioate is CCCCCOC(=O)CCCC(=O)OCCCCC.
What is the InChIKey of dipentyl pentanedioate?
The InChIKey is MSICJOVDFUZPDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O4/c1-3-5-7-12-18-14(16)10-9-11-15(17)19-13-8-6-4-2/h3-13H2,1-2H3.
What are the key properties of dipentyl pentanedioate?
dipentyl pentanedioate has a molecular weight of 272.38 g/mol, XLogP of 3.62, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dipentyl pentanedioate is sourced from PubChem (CID 3016634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).