4-octadecoxycarbonylbenzene-1,2,3-tricarboxylic acid

C28H42O8 — CID 141143977

IUPAC4-octadecoxycarbonylbenzene-1,2,3-tricarboxylic acid
SMILESCCCCCCCCCCCCCCCCCCOC(=O)c1ccc(C(=O)O)c(C(=O)O)c1C(=O)O
InChIInChI=1S/C28H42O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-36-28(35)22-19-18-21(25(29)30)23(26(31)32)24(22)27(33)34/h18-19H,2-17,20H2,1H3,(H,29,30)(H,31,32)(H,33,34)
InChIKeyRGSJRXROSIBMRF-UHFFFAOYSA-N
MW506.64 g/mol
LogP7.20
Rot. Bonds21

About 4-octadecoxycarbonylbenzene-1,2,3-tricarboxylic acid

4-octadecoxycarbonylbenzene-1,2,3-tricarboxylic acid (PubChem CID 141143977) has the molecular formula C28H42O8 and a molecular weight of 506.64 g/mol. Its IUPAC name is 4-octadecoxycarbonylbenzene-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name4-octadecoxycarbonylbenzene-1,2,3-tricarboxylic acid
PubChem CID141143977
Molecular FormulaC28H42O8
Molecular Weight506.64 g/mol
Exact Mass506.29
IUPAC Name4-octadecoxycarbonylbenzene-1,2,3-tricarboxylic acid
SMILESCCCCCCCCCCCCCCCCCCOC(=O)c1ccc(C(=O)O)c(C(=O)O)c1C(=O)O
InChIInChI=1S/C28H42O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-36-28(35)22-19-18-21(25(29)30)23(26(31)32)24(22)27(33)34/h18-19H,2-17,20H2,1H3,(H,29,30)(H,31,32)(H,33,34)
InChIKeyRGSJRXROSIBMRF-UHFFFAOYSA-N
XLogP7.20
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.64
LogP ≤ 57.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 141109904
tetraundecyl benzene-1,2,3,4-tetracarboxylate
CID 141409401
tetraoctyl benzene-1,2,3,4-tetracarboxylate
CID 68783223
10-tridecoxycarbonylperylene-3,4,9-tricarboxylic acid
CID 174876879
4-decoxycarbonylbenzene-1,3-dicarboxylic acid
CID 22598132
triicosyl benzene-1,2,3-tricarboxylate
CID 90768714
5-amino-2-octoxycarbonylbenzoic acid
CID 141472571
4-amino-2-hexoxycarbonylbenzoic acid
CID 101454574
2,5-bis(tetradecoxycarbonyl)benzoic acid
CID 175357283
2-octoxycarbonyl-6-tridecylbenzoic acid
CID 175315172
2-hexoxycarbonyl-6-hexylbenzoic acid
CID 67880160
benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421

Frequently Asked Questions

What is the IUPAC name of 4-octadecoxycarbonylbenzene-1,2,3-tricarboxylic acid?
The IUPAC name of 4-octadecoxycarbonylbenzene-1,2,3-tricarboxylic acid (CID 141143977) is 4-octadecoxycarbonylbenzene-1,2,3-tricarboxylic acid.
What is the SMILES notation for 4-octadecoxycarbonylbenzene-1,2,3-tricarboxylic acid?
The canonical SMILES for 4-octadecoxycarbonylbenzene-1,2,3-tricarboxylic acid is CCCCCCCCCCCCCCCCCCOC(=O)c1ccc(C(=O)O)c(C(=O)O)c1C(=O)O.
What is the InChIKey of 4-octadecoxycarbonylbenzene-1,2,3-tricarboxylic acid?
The InChIKey is RGSJRXROSIBMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-36-28(35)22-19-18-21(25(29)30)23(26(31)32)24(22)27(33)34/h18-19H,2-17,20H2,1H3,(H,29,30)(H,31,32)(H,33,34).
What are the key properties of 4-octadecoxycarbonylbenzene-1,2,3-tricarboxylic acid?
4-octadecoxycarbonylbenzene-1,2,3-tricarboxylic acid has a molecular weight of 506.64 g/mol, XLogP of 7.20, 21 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-octadecoxycarbonylbenzene-1,2,3-tricarboxylic acid is sourced from PubChem (CID 141143977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).