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

C19H28O4 — CID 87702594

IUPAC6-ethoxycarbonyl-3-ethyl-4-methyl-2-(4-methylpentyl)benzoic acid
SMILESCCOC(=O)c1cc(C)c(CC)c(CCCC(C)C)c1C(=O)O
InChIInChI=1S/C19H28O4/c1-6-14-13(5)11-16(19(22)23-7-2)17(18(20)21)15(14)10-8-9-12(3)4/h11-12H,6-10H2,1-5H3,(H,20,21)
InChIKeyNWWTWVIOKGIMEG-UHFFFAOYSA-N
MW320.43 g/mol
LogP4.41
Rot. Bonds8

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

6-ethoxycarbonyl-3-ethyl-4-methyl-2-(4-methylpentyl)benzoic acid (PubChem CID 87702594) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is 6-ethoxycarbonyl-3-ethyl-4-methyl-2-(4-methylpentyl)benzoic acid.

Molecular Properties

Compound Name6-ethoxycarbonyl-3-ethyl-4-methyl-2-(4-methylpentyl)benzoic acid
PubChem CID87702594
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Name6-ethoxycarbonyl-3-ethyl-4-methyl-2-(4-methylpentyl)benzoic acid
SMILESCCOC(=O)c1cc(C)c(CC)c(CCCC(C)C)c1C(=O)O
InChIInChI=1S/C19H28O4/c1-6-14-13(5)11-16(19(22)23-7-2)17(18(20)21)15(14)10-8-9-12(3)4/h11-12H,6-10H2,1-5H3,(H,20,21)
InChIKeyNWWTWVIOKGIMEG-UHFFFAOYSA-N
XLogP4.41
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-6-ethoxycarbonyl-3-ethyl-2-(4-methylpentyl)benzoic acid
CID 87703283
6-ethoxycarbonyl-3-ethyl-2-(4-methylpentyl)benzoic acid
CID 69119830
3-tert-butyl-6-ethoxycarbonyl-2-(4-methylpentyl)benzoic acid
CID 69119136
1-O-ethyl 2-O-(4-methylpentyl) 4-ethyl-5-methylbenzene-1,2-dicarboxylate
CID 69118854
bis(4-methylpentyl) 4-ethyl-5-methylbenzene-1,2-dicarboxylate
CID 23502141
2-O-ethyl 1-O-(4-methylpentyl) 4-ethylbenzene-1,2-dicarboxylate
CID 23502447
4-ethyl-3-(13-methyltetradecyl)phthalic acid
CID 69475151
ethyl 2-ethyl-3,5-dimethylbenzoate
CID 152572312
4-methyl-3-(14-methylpentadecyl)phthalic acid
CID 69473037
4-methyl-3-(8-methylnonyl)phthalic acid
CID 69474382
1-O-butyl 2-O-(4-methylpentyl) 4-ethyl-5-methylbenzene-1,2-dicarboxylate
CID 23502390
4-butyl-5-methyl-2-(5-methylhexyl)-3-propan-2-ylbenzoic acid
CID 175319616

Frequently Asked Questions

What is the IUPAC name of 6-ethoxycarbonyl-3-ethyl-4-methyl-2-(4-methylpentyl)benzoic acid?
The IUPAC name of 6-ethoxycarbonyl-3-ethyl-4-methyl-2-(4-methylpentyl)benzoic acid (CID 87702594) is 6-ethoxycarbonyl-3-ethyl-4-methyl-2-(4-methylpentyl)benzoic acid.
What is the SMILES notation for 6-ethoxycarbonyl-3-ethyl-4-methyl-2-(4-methylpentyl)benzoic acid?
The canonical SMILES for 6-ethoxycarbonyl-3-ethyl-4-methyl-2-(4-methylpentyl)benzoic acid is CCOC(=O)c1cc(C)c(CC)c(CCCC(C)C)c1C(=O)O.
What is the InChIKey of 6-ethoxycarbonyl-3-ethyl-4-methyl-2-(4-methylpentyl)benzoic acid?
The InChIKey is NWWTWVIOKGIMEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O4/c1-6-14-13(5)11-16(19(22)23-7-2)17(18(20)21)15(14)10-8-9-12(3)4/h11-12H,6-10H2,1-5H3,(H,20,21).
What are the key properties of 6-ethoxycarbonyl-3-ethyl-4-methyl-2-(4-methylpentyl)benzoic acid?
6-ethoxycarbonyl-3-ethyl-4-methyl-2-(4-methylpentyl)benzoic acid has a molecular weight of 320.43 g/mol, XLogP of 4.41, 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-4-methyl-2-(4-methylpentyl)benzoic acid is sourced from PubChem (CID 87702594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).