4-(2-ethylhexoxycarbonyl)benzene-1,2,3-tricarboxylic acid

C18H22O8 — CID 141451805

IUPAC4-(2-ethylhexoxycarbonyl)benzene-1,2,3-tricarboxylic acid
SMILESCCCCC(CC)COC(=O)c1ccc(C(=O)O)c(C(=O)O)c1C(=O)O
InChIInChI=1S/C18H22O8/c1-3-5-6-10(4-2)9-26-18(25)12-8-7-11(15(19)20)13(16(21)22)14(12)17(23)24/h7-8,10H,3-6,9H2,1-2H3,(H,19,20)(H,21,22)(H,23,24)
InChIKeyNJTRVCBAPWXZBV-UHFFFAOYSA-N
MW366.37 g/mol
LogP3.15
Rot. Bonds10

About 4-(2-ethylhexoxycarbonyl)benzene-1,2,3-tricarboxylic acid

4-(2-ethylhexoxycarbonyl)benzene-1,2,3-tricarboxylic acid (PubChem CID 141451805) has the molecular formula C18H22O8 and a molecular weight of 366.37 g/mol. Its IUPAC name is 4-(2-ethylhexoxycarbonyl)benzene-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name4-(2-ethylhexoxycarbonyl)benzene-1,2,3-tricarboxylic acid
PubChem CID141451805
Molecular FormulaC18H22O8
Molecular Weight366.37 g/mol
Exact Mass366.13
IUPAC Name4-(2-ethylhexoxycarbonyl)benzene-1,2,3-tricarboxylic acid
SMILESCCCCC(CC)COC(=O)c1ccc(C(=O)O)c(C(=O)O)c1C(=O)O
InChIInChI=1S/C18H22O8/c1-3-5-6-10(4-2)9-26-18(25)12-8-7-11(15(19)20)13(16(21)22)14(12)17(23)24/h7-8,10H,3-6,9H2,1-2H3,(H,19,20)(H,21,22)(H,23,24)
InChIKeyNJTRVCBAPWXZBV-UHFFFAOYSA-N
XLogP3.15
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2,3,4-tris(2-ethylhexoxycarbonyl)benzoic acid
CID 141011156
ethanol;2-(2-ethylhexoxycarbonyl)benzoic acid
CID 175410629
4-O,5-O-diethyl 1-O,2-O-bis(2-ethylhexyl) benzene-1,2,4,5-tetracarboxylate
CID 50905906
benzene-1,2,4-tricarboxylic acid;bis(2-ethylhexyl) benzene-1,4-dicarboxylate
CID 174956953
2-ethylhexyl 2,3-dihydroxybenzoate
CID 175413950
1-O,4-O-bis[(2R)-2-ethylhexyl] 2-O-[(2S)-2-ethylhexyl] benzene-1,2,4-tricarboxylate
CID 42580152
bis(2-ethylhexyl) benzene-1,2-dicarboxylate;tetramethylsilane
CID 67644728
benzoic acid;2-ethylhexyl benzoate
CID 90214866
2-ethylhexyl 2,4-diamino-3-methylbenzoate
CID 57072816
bis(2-ethyldecyl) benzene-1,2-dicarboxylate
CID 18462811
1-O-(2-ethyldecyl) 2-O-(2-ethylundecyl) benzene-1,2-dicarboxylate
CID 44589518
bis(2-ethylhexyl) benzene-1,2-dicarboxylate;1,2-dichlorobenzene
CID 67686577

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethylhexoxycarbonyl)benzene-1,2,3-tricarboxylic acid?
The IUPAC name of 4-(2-ethylhexoxycarbonyl)benzene-1,2,3-tricarboxylic acid (CID 141451805) is 4-(2-ethylhexoxycarbonyl)benzene-1,2,3-tricarboxylic acid.
What is the SMILES notation for 4-(2-ethylhexoxycarbonyl)benzene-1,2,3-tricarboxylic acid?
The canonical SMILES for 4-(2-ethylhexoxycarbonyl)benzene-1,2,3-tricarboxylic acid is CCCCC(CC)COC(=O)c1ccc(C(=O)O)c(C(=O)O)c1C(=O)O.
What is the InChIKey of 4-(2-ethylhexoxycarbonyl)benzene-1,2,3-tricarboxylic acid?
The InChIKey is NJTRVCBAPWXZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O8/c1-3-5-6-10(4-2)9-26-18(25)12-8-7-11(15(19)20)13(16(21)22)14(12)17(23)24/h7-8,10H,3-6,9H2,1-2H3,(H,19,20)(H,21,22)(H,23,24).
What are the key properties of 4-(2-ethylhexoxycarbonyl)benzene-1,2,3-tricarboxylic acid?
4-(2-ethylhexoxycarbonyl)benzene-1,2,3-tricarboxylic acid has a molecular weight of 366.37 g/mol, XLogP of 3.15, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethylhexoxycarbonyl)benzene-1,2,3-tricarboxylic acid is sourced from PubChem (CID 141451805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).