4-O-(3-methylbutyl) 1-O-tridecyl benzene-1,4-dicarboxylate

C26H42O4 — CID 91737357

IUPAC4-O-(3-methylbutyl) 1-O-tridecyl benzene-1,4-dicarboxylate
SMILESCCCCCCCCCCCCCOC(=O)c1ccc(C(=O)OCCC(C)C)cc1
InChIInChI=1S/C26H42O4/c1-4-5-6-7-8-9-10-11-12-13-14-20-29-25(27)23-15-17-24(18-16-23)26(28)30-21-19-22(2)3/h15-18,22H,4-14,19-21H2,1-3H3
InChIKeyVPDAYXOUERWLNC-UHFFFAOYSA-N
MW418.62 g/mol
LogP7.36
Rot. Bonds17

About 4-O-(3-methylbutyl) 1-O-tridecyl benzene-1,4-dicarboxylate

4-O-(3-methylbutyl) 1-O-tridecyl benzene-1,4-dicarboxylate (PubChem CID 91737357) has the molecular formula C26H42O4 and a molecular weight of 418.62 g/mol. Its IUPAC name is 4-O-(3-methylbutyl) 1-O-tridecyl benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-(3-methylbutyl) 1-O-tridecyl benzene-1,4-dicarboxylate
PubChem CID91737357
Molecular FormulaC26H42O4
Molecular Weight418.62 g/mol
Exact Mass418.31
IUPAC Name4-O-(3-methylbutyl) 1-O-tridecyl benzene-1,4-dicarboxylate
SMILESCCCCCCCCCCCCCOC(=O)c1ccc(C(=O)OCCC(C)C)cc1
InChIInChI=1S/C26H42O4/c1-4-5-6-7-8-9-10-11-12-13-14-20-29-25(27)23-15-17-24(18-16-23)26(28)30-21-19-22(2)3/h15-18,22H,4-14,19-21H2,1-3H3
InChIKeyVPDAYXOUERWLNC-UHFFFAOYSA-N
XLogP7.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.62
LogP ≤ 57.36
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

4-O-(3-methylbutyl) 1-O-pentadecyl benzene-1,4-dicarboxylate
CID 91737359
1-O-decyl 4-O-(4-methylpentyl) benzene-1,4-dicarboxylate
CID 91698526
4-O-(4-methylpentyl) 1-O-pentyl benzene-1,4-dicarboxylate
CID 91698511
1-O-butyl 4-O-(6-methylheptyl) benzene-1,4-dicarboxylate
CID 150615492
1-O-dodecyl 3-O-(3-methylbutyl) benzene-1,3-dicarboxylate
CID 91737391
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
1-O-hexyl 4-O-(2-methylpropyl) benzene-1,4-dicarboxylate
CID 91737049
4-O-(2-methylpropyl) 1-O-tetradecyl benzene-1,4-dicarboxylate
CID 91735835
2-O-(3-methylbutyl) 1-O-octadecyl benzene-1,2-dicarboxylate
CID 91719849
4-O-(5-methylhexan-2-yl) 1-O-pentyl benzene-1,4-dicarboxylate
CID 91735592
1-O-heptyl 4-O-(5-methoxy-3-methylpentyl) benzene-1,4-dicarboxylate
CID 91738313

Frequently Asked Questions

What is the IUPAC name of 4-O-(3-methylbutyl) 1-O-tridecyl benzene-1,4-dicarboxylate?
The IUPAC name of 4-O-(3-methylbutyl) 1-O-tridecyl benzene-1,4-dicarboxylate (CID 91737357) is 4-O-(3-methylbutyl) 1-O-tridecyl benzene-1,4-dicarboxylate.
What is the SMILES notation for 4-O-(3-methylbutyl) 1-O-tridecyl benzene-1,4-dicarboxylate?
The canonical SMILES for 4-O-(3-methylbutyl) 1-O-tridecyl benzene-1,4-dicarboxylate is CCCCCCCCCCCCCOC(=O)c1ccc(C(=O)OCCC(C)C)cc1.
What is the InChIKey of 4-O-(3-methylbutyl) 1-O-tridecyl benzene-1,4-dicarboxylate?
The InChIKey is VPDAYXOUERWLNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O4/c1-4-5-6-7-8-9-10-11-12-13-14-20-29-25(27)23-15-17-24(18-16-23)26(28)30-21-19-22(2)3/h15-18,22H,4-14,19-21H2,1-3H3.
What are the key properties of 4-O-(3-methylbutyl) 1-O-tridecyl benzene-1,4-dicarboxylate?
4-O-(3-methylbutyl) 1-O-tridecyl benzene-1,4-dicarboxylate has a molecular weight of 418.62 g/mol, XLogP of 7.36, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(3-methylbutyl) 1-O-tridecyl benzene-1,4-dicarboxylate is sourced from PubChem (CID 91737357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).