2,5-bis(tetradecoxycarbonyl)benzoic acid

C37H62O6 — CID 175357283

IUPAC2,5-bis(tetradecoxycarbonyl)benzoic acid
SMILESCCCCCCCCCCCCCCOC(=O)c1ccc(C(=O)OCCCCCCCCCCCCCC)c(C(=O)O)c1
InChIInChI=1S/C37H62O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-42-36(40)32-27-28-33(34(31-32)35(38)39)37(41)43-30-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-28,31H,3-26,29-30H2,1-2H3,(H,38,39)
InChIKeyYNLCRDUBGSYCEV-UHFFFAOYSA-N
MW602.90 g/mol
LogP11.10
Rot. Bonds29

About 2,5-bis(tetradecoxycarbonyl)benzoic acid

2,5-bis(tetradecoxycarbonyl)benzoic acid (PubChem CID 175357283) has the molecular formula C37H62O6 and a molecular weight of 602.90 g/mol. Its IUPAC name is 2,5-bis(tetradecoxycarbonyl)benzoic acid.

Molecular Properties

Compound Name2,5-bis(tetradecoxycarbonyl)benzoic acid
PubChem CID175357283
Molecular FormulaC37H62O6
Molecular Weight602.90 g/mol
Exact Mass602.45
IUPAC Name2,5-bis(tetradecoxycarbonyl)benzoic acid
SMILESCCCCCCCCCCCCCCOC(=O)c1ccc(C(=O)OCCCCCCCCCCCCCC)c(C(=O)O)c1
InChIInChI=1S/C37H62O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-42-36(40)32-27-28-33(34(31-32)35(38)39)37(41)43-30-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-28,31H,3-26,29-30H2,1-2H3,(H,38,39)
InChIKeyYNLCRDUBGSYCEV-UHFFFAOYSA-N
XLogP11.10
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds29
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.90
LogP ≤ 511.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-decoxycarbonylphthalic acid
CID 22757980
4-decoxycarbonylbenzene-1,3-dicarboxylic acid
CID 22598132
tritetradecyl benzene-1,2,4-tricarboxylate
CID 69497477
trioctyl benzene-1,2,4-tricarboxylate
CID 174762560
triheptyl benzene-1,2,4-tricarboxylate;trinonyl benzene-1,2,4-tricarboxylate
CID 517693
2-O-butyl 1-O,4-O-dihexyl benzene-1,2,4-tricarboxylate
CID 175702840
5-amino-2-octoxycarbonylbenzoic acid
CID 141472571
4-butoxycarbonyl-3-(2-butoxycarbonyl-5-carboxybenzoyl)oxycarbonylbenzoic acid
CID 19380076
4-hexoxycarbonylbenzene-1,3-dicarboxylate
CID 71442317
dioctyl benzene-1,3-dicarboxylate;phthalic acid
CID 161370491
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(tetradecoxycarbonyl)benzoic acid?
The IUPAC name of 2,5-bis(tetradecoxycarbonyl)benzoic acid (CID 175357283) is 2,5-bis(tetradecoxycarbonyl)benzoic acid.
What is the SMILES notation for 2,5-bis(tetradecoxycarbonyl)benzoic acid?
The canonical SMILES for 2,5-bis(tetradecoxycarbonyl)benzoic acid is CCCCCCCCCCCCCCOC(=O)c1ccc(C(=O)OCCCCCCCCCCCCCC)c(C(=O)O)c1.
What is the InChIKey of 2,5-bis(tetradecoxycarbonyl)benzoic acid?
The InChIKey is YNLCRDUBGSYCEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H62O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-42-36(40)32-27-28-33(34(31-32)35(38)39)37(41)43-30-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-28,31H,3-26,29-30H2,1-2H3,(H,38,39).
What are the key properties of 2,5-bis(tetradecoxycarbonyl)benzoic acid?
2,5-bis(tetradecoxycarbonyl)benzoic acid has a molecular weight of 602.90 g/mol, XLogP of 11.10, 29 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(tetradecoxycarbonyl)benzoic acid is sourced from PubChem (CID 175357283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).