4-O-(3-methylbutan-2-yl) 1-O-tetradecyl benzene-1,4-dicarboxylate

C27H44O4 — CID 91743407

IUPAC4-O-(3-methylbutan-2-yl) 1-O-tetradecyl benzene-1,4-dicarboxylate
SMILESCCCCCCCCCCCCCCOC(=O)c1ccc(C(=O)OC(C)C(C)C)cc1
InChIInChI=1S/C27H44O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-21-30-26(28)24-17-19-25(20-18-24)27(29)31-23(4)22(2)3/h17-20,22-23H,5-16,21H2,1-4H3
InChIKeySYKFJTAFIQVPHT-UHFFFAOYSA-N
MW432.65 g/mol
LogP7.75
Rot. Bonds17

About 4-O-(3-methylbutan-2-yl) 1-O-tetradecyl benzene-1,4-dicarboxylate

4-O-(3-methylbutan-2-yl) 1-O-tetradecyl benzene-1,4-dicarboxylate (PubChem CID 91743407) has the molecular formula C27H44O4 and a molecular weight of 432.65 g/mol. Its IUPAC name is 4-O-(3-methylbutan-2-yl) 1-O-tetradecyl benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-(3-methylbutan-2-yl) 1-O-tetradecyl benzene-1,4-dicarboxylate
PubChem CID91743407
Molecular FormulaC27H44O4
Molecular Weight432.65 g/mol
Exact Mass432.32
IUPAC Name4-O-(3-methylbutan-2-yl) 1-O-tetradecyl benzene-1,4-dicarboxylate
SMILESCCCCCCCCCCCCCCOC(=O)c1ccc(C(=O)OC(C)C(C)C)cc1
InChIInChI=1S/C27H44O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-21-30-26(28)24-17-19-25(20-18-24)27(29)31-23(4)22(2)3/h17-20,22-23H,5-16,21H2,1-4H3
InChIKeySYKFJTAFIQVPHT-UHFFFAOYSA-N
XLogP7.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.65
LogP ≤ 57.75
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-heptan-2-yl 1-O-tridecyl benzene-1,4-dicarboxylate
CID 91724728
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
4-O-(2,2-dimethylpentan-3-yl) 1-O-hexyl benzene-1,4-dicarboxylate
CID 91737111
4-O-(5-methylhexan-2-yl) 1-O-pentyl benzene-1,4-dicarboxylate
CID 91735592
3-methylbutan-2-yl 4-decylbenzoate
CID 58097056
1-O-decyl 4-O-(4-methylpentyl) benzene-1,4-dicarboxylate
CID 91698526
4-O-(3-methylbutyl) 1-O-pentadecyl benzene-1,4-dicarboxylate
CID 91737359
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
4-O-(3-methylbutyl) 1-O-tridecyl benzene-1,4-dicarboxylate
CID 91737357
4-O-(1,1,1-trifluoropropan-2-yl) 1-O-undecyl benzene-1,4-dicarboxylate
CID 91739649

Frequently Asked Questions

What is the IUPAC name of 4-O-(3-methylbutan-2-yl) 1-O-tetradecyl benzene-1,4-dicarboxylate?
The IUPAC name of 4-O-(3-methylbutan-2-yl) 1-O-tetradecyl benzene-1,4-dicarboxylate (CID 91743407) is 4-O-(3-methylbutan-2-yl) 1-O-tetradecyl benzene-1,4-dicarboxylate.
What is the SMILES notation for 4-O-(3-methylbutan-2-yl) 1-O-tetradecyl benzene-1,4-dicarboxylate?
The canonical SMILES for 4-O-(3-methylbutan-2-yl) 1-O-tetradecyl benzene-1,4-dicarboxylate is CCCCCCCCCCCCCCOC(=O)c1ccc(C(=O)OC(C)C(C)C)cc1.
What is the InChIKey of 4-O-(3-methylbutan-2-yl) 1-O-tetradecyl benzene-1,4-dicarboxylate?
The InChIKey is SYKFJTAFIQVPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-21-30-26(28)24-17-19-25(20-18-24)27(29)31-23(4)22(2)3/h17-20,22-23H,5-16,21H2,1-4H3.
What are the key properties of 4-O-(3-methylbutan-2-yl) 1-O-tetradecyl benzene-1,4-dicarboxylate?
4-O-(3-methylbutan-2-yl) 1-O-tetradecyl benzene-1,4-dicarboxylate has a molecular weight of 432.65 g/mol, XLogP of 7.75, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(3-methylbutan-2-yl) 1-O-tetradecyl benzene-1,4-dicarboxylate is sourced from PubChem (CID 91743407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).