ditetradecyl benzene-1,4-dicarboxylate

C36H62O4 — CID 19868359

IUPACditetradecyl benzene-1,4-dicarboxylate
SMILESCCCCCCCCCCCCCCOC(=O)c1ccc(C(=O)OCCCCCCCCCCCCCC)cc1
InChIInChI=1S/C36H62O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-31-39-35(37)33-27-29-34(30-28-33)36(38)40-32-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-30H,3-26,31-32H2,1-2H3
InChIKeyAXPNOPJMXDWKBQ-UHFFFAOYSA-N
MW558.89 g/mol
LogP11.40
Rot. Bonds28

About ditetradecyl benzene-1,4-dicarboxylate

ditetradecyl benzene-1,4-dicarboxylate (PubChem CID 19868359) has the molecular formula C36H62O4 and a molecular weight of 558.89 g/mol. Its IUPAC name is ditetradecyl benzene-1,4-dicarboxylate.

Molecular Properties

Compound Nameditetradecyl benzene-1,4-dicarboxylate
PubChem CID19868359
Molecular FormulaC36H62O4
Molecular Weight558.89 g/mol
Exact Mass558.46
IUPAC Nameditetradecyl benzene-1,4-dicarboxylate
SMILESCCCCCCCCCCCCCCOC(=O)c1ccc(C(=O)OCCCCCCCCCCCCCC)cc1
InChIInChI=1S/C36H62O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-31-39-35(37)33-27-29-34(30-28-33)36(38)40-32-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-30H,3-26,31-32H2,1-2H3
InChIKeyAXPNOPJMXDWKBQ-UHFFFAOYSA-N
XLogP11.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds28
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.89
LogP ≤ 511.40
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-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
hexadecyl 4-(4-hexadecoxycarbonylphenyl)benzoate
CID 3498087
pentadecyl 4-hydroxybenzoate;tetradecyl 4-hydroxybenzoate
CID 161210354
triacontyl 4-methylbenzoate
CID 151561667
tetradecyl 4-aminobenzoate
CID 66970570
hexadecyl 4-iodobenzoate
CID 68623259
dodecyl 4-[2-[4-[4-[2-(4-dodecoxycarbonylphenyl)-2-oxoacetyl]benzoyl]oxycarbonylphenyl]-2-oxoacetyl]benzoate
CID 57191655
butane;docosyl 4-hydroxybenzoate
CID 175271638
octadecyl 4-bromobenzoate
CID 543643
hexyl benzoate
CID 23235
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
icosyl 4-methoxybenzoate
CID 71438594

Frequently Asked Questions

What is the IUPAC name of ditetradecyl benzene-1,4-dicarboxylate?
The IUPAC name of ditetradecyl benzene-1,4-dicarboxylate (CID 19868359) is ditetradecyl benzene-1,4-dicarboxylate.
What is the SMILES notation for ditetradecyl benzene-1,4-dicarboxylate?
The canonical SMILES for ditetradecyl benzene-1,4-dicarboxylate is CCCCCCCCCCCCCCOC(=O)c1ccc(C(=O)OCCCCCCCCCCCCCC)cc1.
What is the InChIKey of ditetradecyl benzene-1,4-dicarboxylate?
The InChIKey is AXPNOPJMXDWKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H62O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-31-39-35(37)33-27-29-34(30-28-33)36(38)40-32-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-30H,3-26,31-32H2,1-2H3.
What are the key properties of ditetradecyl benzene-1,4-dicarboxylate?
ditetradecyl benzene-1,4-dicarboxylate has a molecular weight of 558.89 g/mol, XLogP of 11.40, 28 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ditetradecyl benzene-1,4-dicarboxylate is sourced from PubChem (CID 19868359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).