ditetradecyl benzene-1,3-dicarboxylate

C36H62O4 — CID 102084318

IUPACditetradecyl benzene-1,3-dicarboxylate
SMILESCCCCCCCCCCCCCCOC(=O)c1cccc(C(=O)OCCCCCCCCCCCCCC)c1
InChIInChI=1S/C36H62O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-30-39-35(37)33-28-27-29-34(32-33)36(38)40-31-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-29,32H,3-26,30-31H2,1-2H3
InChIKeyGCFCQDKXPVHIIO-UHFFFAOYSA-N
MW558.89 g/mol
LogP11.40
Rot. Bonds28

About ditetradecyl benzene-1,3-dicarboxylate

ditetradecyl benzene-1,3-dicarboxylate (PubChem CID 102084318) has the molecular formula C36H62O4 and a molecular weight of 558.89 g/mol. Its IUPAC name is ditetradecyl benzene-1,3-dicarboxylate.

Molecular Properties

Compound Nameditetradecyl benzene-1,3-dicarboxylate
PubChem CID102084318
Molecular FormulaC36H62O4
Molecular Weight558.89 g/mol
Exact Mass558.46
IUPAC Nameditetradecyl benzene-1,3-dicarboxylate
SMILESCCCCCCCCCCCCCCOC(=O)c1cccc(C(=O)OCCCCCCCCCCCCCC)c1
InChIInChI=1S/C36H62O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-30-39-35(37)33-28-27-29-34(32-33)36(38)40-31-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-29,32H,3-26,30-31H2,1-2H3
InChIKeyGCFCQDKXPVHIIO-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

3-O-octyl 1-O-propyl benzene-1,3-dicarboxylate
CID 91734111
3-O-decyl 1-O-ethyl benzene-1,3-dicarboxylate
CID 525144
3-O-(2-methoxyethyl) 1-O-octyl benzene-1,3-dicarboxylate
CID 91693919
3-O-(2-methoxyethyl) 1-O-pentyl benzene-1,3-dicarboxylate
CID 91693964
3-(3-nonoxycarbonylbenzoyl)oxycarbonylbenzoic acid
CID 146318577
tetradecyl 3-aminobenzoate
CID 139931873
heptadecyl 3-methylbenzoate
CID 530478
1-O-dodecyl 3-O-(3-methylbutyl) benzene-1,3-dicarboxylate
CID 91737391
dioctyl benzene-1,3-dicarboxylate;phthalic acid
CID 161370491
bis[12-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxydodecyl] benzene-1,3-dicarboxylate
CID 102419915
heptadecyl 3-fluorobenzoate
CID 588123
octyl 3-chlorobenzoate
CID 527808

Frequently Asked Questions

What is the IUPAC name of ditetradecyl benzene-1,3-dicarboxylate?
The IUPAC name of ditetradecyl benzene-1,3-dicarboxylate (CID 102084318) is ditetradecyl benzene-1,3-dicarboxylate.
What is the SMILES notation for ditetradecyl benzene-1,3-dicarboxylate?
The canonical SMILES for ditetradecyl benzene-1,3-dicarboxylate is CCCCCCCCCCCCCCOC(=O)c1cccc(C(=O)OCCCCCCCCCCCCCC)c1.
What is the InChIKey of ditetradecyl benzene-1,3-dicarboxylate?
The InChIKey is GCFCQDKXPVHIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H62O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-30-39-35(37)33-28-27-29-34(32-33)36(38)40-31-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-29,32H,3-26,30-31H2,1-2H3.
What are the key properties of ditetradecyl benzene-1,3-dicarboxylate?
ditetradecyl benzene-1,3-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-1,3-dicarboxylate is sourced from PubChem (CID 102084318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).