ditridecyl pentanedioate

C31H60O4 — CID 3015306

IUPACditridecyl pentanedioate
SMILESCCCCCCCCCCCCCOC(=O)CCCC(=O)OCCCCCCCCCCCCC
InChIInChI=1S/C31H60O4/c1-3-5-7-9-11-13-15-17-19-21-23-28-34-30(32)26-25-27-31(33)35-29-24-22-20-18-16-14-12-10-8-6-4-2/h3-29H2,1-2H3
InChIKeyFVBSDVQDRFRKRF-UHFFFAOYSA-N
MW496.82 g/mol
LogP9.87
Rot. Bonds28

About ditridecyl pentanedioate

ditridecyl pentanedioate (PubChem CID 3015306) has the molecular formula C31H60O4 and a molecular weight of 496.82 g/mol. Its IUPAC name is ditridecyl pentanedioate.

Molecular Properties

Compound Nameditridecyl pentanedioate
PubChem CID3015306
Molecular FormulaC31H60O4
Molecular Weight496.82 g/mol
Exact Mass496.45
IUPAC Nameditridecyl pentanedioate
SMILESCCCCCCCCCCCCCOC(=O)CCCC(=O)OCCCCCCCCCCCCC
InChIInChI=1S/C31H60O4/c1-3-5-7-9-11-13-15-17-19-21-23-28-34-30(32)26-25-27-31(33)35-29-24-22-20-18-16-14-12-10-8-6-4-2/h3-29H2,1-2H3
InChIKeyFVBSDVQDRFRKRF-UHFFFAOYSA-N
XLogP9.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds28
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.82
LogP ≤ 59.87
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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Related Compounds

Dibutyl Sebacate
CID 7986
Dioctyl Adipate
CID 31271
Dihexyl azelate
CID 7985
Dibutyl azelate
CID 18016
Dioctyl decanedioate
CID 75516
Dicapryl Adipate
CID 7783
Dodecyl butyrate
CID 245572
1,6-Dinonyl hexanedioate
CID 9029
Ditridecyl Adipate
CID 85653
Decyl octyl adipate
CID 8043
Dicetyl Adipate
CID 33586
Pentanedioic acid, 1,5-didecyl ester
CID 77191

Frequently Asked Questions

What is the IUPAC name of ditridecyl pentanedioate?
The IUPAC name of ditridecyl pentanedioate (CID 3015306) is ditridecyl pentanedioate.
What is the SMILES notation for ditridecyl pentanedioate?
The canonical SMILES for ditridecyl pentanedioate is CCCCCCCCCCCCCOC(=O)CCCC(=O)OCCCCCCCCCCCCC.
What is the InChIKey of ditridecyl pentanedioate?
The InChIKey is FVBSDVQDRFRKRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H60O4/c1-3-5-7-9-11-13-15-17-19-21-23-28-34-30(32)26-25-27-31(33)35-29-24-22-20-18-16-14-12-10-8-6-4-2/h3-29H2,1-2H3.
What are the key properties of ditridecyl pentanedioate?
ditridecyl pentanedioate has a molecular weight of 496.82 g/mol, XLogP of 9.87, 28 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ditridecyl pentanedioate is sourced from PubChem (CID 3015306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).