6-ethoxycarbonyl-3-ethyl-2-(4-methylpentyl)benzoic acid

C18H26O4 — CID 69119830

IUPAC6-ethoxycarbonyl-3-ethyl-2-(4-methylpentyl)benzoic acid
SMILESCCOC(=O)c1ccc(CC)c(CCCC(C)C)c1C(=O)O
InChIInChI=1S/C18H26O4/c1-5-13-10-11-15(18(21)22-6-2)16(17(19)20)14(13)9-7-8-12(3)4/h10-12H,5-9H2,1-4H3,(H,19,20)
InChIKeyDUUIWQSGUQCTJR-UHFFFAOYSA-N
MW306.40 g/mol
LogP4.10
Rot. Bonds8

About 6-ethoxycarbonyl-3-ethyl-2-(4-methylpentyl)benzoic acid

6-ethoxycarbonyl-3-ethyl-2-(4-methylpentyl)benzoic acid (PubChem CID 69119830) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is 6-ethoxycarbonyl-3-ethyl-2-(4-methylpentyl)benzoic acid.

Molecular Properties

Compound Name6-ethoxycarbonyl-3-ethyl-2-(4-methylpentyl)benzoic acid
PubChem CID69119830
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Name6-ethoxycarbonyl-3-ethyl-2-(4-methylpentyl)benzoic acid
SMILESCCOC(=O)c1ccc(CC)c(CCCC(C)C)c1C(=O)O
InChIInChI=1S/C18H26O4/c1-5-13-10-11-15(18(21)22-6-2)16(17(19)20)14(13)9-7-8-12(3)4/h10-12H,5-9H2,1-4H3,(H,19,20)
InChIKeyDUUIWQSGUQCTJR-UHFFFAOYSA-N
XLogP4.10
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-tert-butyl-6-ethoxycarbonyl-2-(4-methylpentyl)benzoic acid
CID 69119136
4-ethyl-3-(13-methyltetradecyl)phthalic acid
CID 69475151
6-ethoxycarbonyl-3-ethyl-4-methyl-2-(4-methylpentyl)benzoic acid
CID 87702594
4-chloro-6-ethoxycarbonyl-3-ethyl-2-(4-methylpentyl)benzoic acid
CID 87703283
6-(2-ethoxyethoxycarbonyl)-2,3-diethylbenzoic acid
CID 172843496
bis(3-methylbutyl) 3,4-diethylbenzene-1,2-dicarboxylate
CID 174952573
2-butyl-6-ethoxycarbonyl-3-fluorobenzoic acid
CID 69119792
2-O-ethyl 1-O-(4-methylpentyl) 4-ethylbenzene-1,2-dicarboxylate
CID 23502447
4-ethyl-3-pentadecylphthalic acid
CID 69473605
2,4-bis(10-methylundecyl)benzene-1,3-dicarboxylic acid
CID 89482451
2-butyl-3-tert-butyl-6-ethoxycarbonylbenzoic acid
CID 69119074
1-O-ethyl 2-O-(4-methylpentyl) 4-ethyl-5-methylbenzene-1,2-dicarboxylate
CID 69118854

Frequently Asked Questions

What is the IUPAC name of 6-ethoxycarbonyl-3-ethyl-2-(4-methylpentyl)benzoic acid?
The IUPAC name of 6-ethoxycarbonyl-3-ethyl-2-(4-methylpentyl)benzoic acid (CID 69119830) is 6-ethoxycarbonyl-3-ethyl-2-(4-methylpentyl)benzoic acid.
What is the SMILES notation for 6-ethoxycarbonyl-3-ethyl-2-(4-methylpentyl)benzoic acid?
The canonical SMILES for 6-ethoxycarbonyl-3-ethyl-2-(4-methylpentyl)benzoic acid is CCOC(=O)c1ccc(CC)c(CCCC(C)C)c1C(=O)O.
What is the InChIKey of 6-ethoxycarbonyl-3-ethyl-2-(4-methylpentyl)benzoic acid?
The InChIKey is DUUIWQSGUQCTJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O4/c1-5-13-10-11-15(18(21)22-6-2)16(17(19)20)14(13)9-7-8-12(3)4/h10-12H,5-9H2,1-4H3,(H,19,20).
What are the key properties of 6-ethoxycarbonyl-3-ethyl-2-(4-methylpentyl)benzoic acid?
6-ethoxycarbonyl-3-ethyl-2-(4-methylpentyl)benzoic acid has a molecular weight of 306.40 g/mol, XLogP of 4.10, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxycarbonyl-3-ethyl-2-(4-methylpentyl)benzoic acid is sourced from PubChem (CID 69119830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).