2-O-pent-4-enyl 1-O-tridecyl benzene-1,2-dicarboxylate

C26H40O4 — CID 91719806

IUPAC2-O-pent-4-enyl 1-O-tridecyl benzene-1,2-dicarboxylate
SMILESC=CCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCCCC
InChIInChI=1S/C26H40O4/c1-3-5-7-8-9-10-11-12-13-14-18-22-30-26(28)24-20-16-15-19-23(24)25(27)29-21-17-6-4-2/h4,15-16,19-20H,2-3,5-14,17-18,21-22H2,1H3
InChIKeyIJWVSMQETQOBPD-UHFFFAOYSA-N
MW416.60 g/mol
LogP7.28
Rot. Bonds18

About 2-O-pent-4-enyl 1-O-tridecyl benzene-1,2-dicarboxylate

2-O-pent-4-enyl 1-O-tridecyl benzene-1,2-dicarboxylate (PubChem CID 91719806) has the molecular formula C26H40O4 and a molecular weight of 416.60 g/mol. Its IUPAC name is 2-O-pent-4-enyl 1-O-tridecyl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-pent-4-enyl 1-O-tridecyl benzene-1,2-dicarboxylate
PubChem CID91719806
Molecular FormulaC26H40O4
Molecular Weight416.60 g/mol
Exact Mass416.29
IUPAC Name2-O-pent-4-enyl 1-O-tridecyl benzene-1,2-dicarboxylate
SMILESC=CCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCCCC
InChIInChI=1S/C26H40O4/c1-3-5-7-8-9-10-11-12-13-14-18-22-30-26(28)24-20-16-15-19-23(24)25(27)29-21-17-6-4-2/h4,15-16,19-20H,2-3,5-14,17-18,21-22H2,1H3
InChIKeyIJWVSMQETQOBPD-UHFFFAOYSA-N
XLogP7.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.60
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-O-octyl 2-O-pent-4-enyl benzene-1,2-dicarboxylate
CID 91719826
diicosyl benzene-1,2-dicarboxylate
CID 22491819
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
ditridecyl benzene-1,2-dicarboxylate
CID 8379
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868
dioctyl benzene-1,2-dicarboxylate;dihydrate
CID 174523896
benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421
CID 172705473
CID 172705473
dioctyl benzene-1,2-dicarboxylate;hydrochloride
CID 172692264

Frequently Asked Questions

What is the IUPAC name of 2-O-pent-4-enyl 1-O-tridecyl benzene-1,2-dicarboxylate?
The IUPAC name of 2-O-pent-4-enyl 1-O-tridecyl benzene-1,2-dicarboxylate (CID 91719806) is 2-O-pent-4-enyl 1-O-tridecyl benzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-pent-4-enyl 1-O-tridecyl benzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-pent-4-enyl 1-O-tridecyl benzene-1,2-dicarboxylate is C=CCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCCCC.
What is the InChIKey of 2-O-pent-4-enyl 1-O-tridecyl benzene-1,2-dicarboxylate?
The InChIKey is IJWVSMQETQOBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40O4/c1-3-5-7-8-9-10-11-12-13-14-18-22-30-26(28)24-20-16-15-19-23(24)25(27)29-21-17-6-4-2/h4,15-16,19-20H,2-3,5-14,17-18,21-22H2,1H3.
What are the key properties of 2-O-pent-4-enyl 1-O-tridecyl benzene-1,2-dicarboxylate?
2-O-pent-4-enyl 1-O-tridecyl benzene-1,2-dicarboxylate has a molecular weight of 416.60 g/mol, XLogP of 7.28, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-pent-4-enyl 1-O-tridecyl benzene-1,2-dicarboxylate is sourced from PubChem (CID 91719806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).