5-ethyl-2-(8-methylnonoxycarbonyl)benzoic acid

C20H30O4 — CID 139911690

IUPAC5-ethyl-2-(8-methylnonoxycarbonyl)benzoic acid
SMILESCCc1ccc(C(=O)OCCCCCCCC(C)C)c(C(=O)O)c1
InChIInChI=1S/C20H30O4/c1-4-16-11-12-17(18(14-16)19(21)22)20(23)24-13-9-7-5-6-8-10-15(2)3/h11-12,14-15H,4-10,13H2,1-3H3,(H,21,22)
InChIKeyHLGQOSOUTVVNDJ-UHFFFAOYSA-N
MW334.46 g/mol
LogP5.10
Rot. Bonds11

About 5-ethyl-2-(8-methylnonoxycarbonyl)benzoic acid

5-ethyl-2-(8-methylnonoxycarbonyl)benzoic acid (PubChem CID 139911690) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is 5-ethyl-2-(8-methylnonoxycarbonyl)benzoic acid.

Molecular Properties

Compound Name5-ethyl-2-(8-methylnonoxycarbonyl)benzoic acid
PubChem CID139911690
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name5-ethyl-2-(8-methylnonoxycarbonyl)benzoic acid
SMILESCCc1ccc(C(=O)OCCCCCCCC(C)C)c(C(=O)O)c1
InChIInChI=1S/C20H30O4/c1-4-16-11-12-17(18(14-16)19(21)22)20(23)24-13-9-7-5-6-8-10-15(2)3/h11-12,14-15H,4-10,13H2,1-3H3,(H,21,22)
InChIKeyHLGQOSOUTVVNDJ-UHFFFAOYSA-N
XLogP5.10
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.46
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(8-methylnonyl) 4-ethylbenzene-1,2-dicarboxylate
CID 23502274
2-O-ethyl 1-O-(4-methylpentyl) 4-ethylbenzene-1,2-dicarboxylate
CID 23502447
tetrakis(6-methylheptyl) benzene-1,2,3,4-tetracarboxylate
CID 141011153
bis(98-methylnonanonacontyl) benzene-1,2-dicarboxylate
CID 87582689
tris(9-methyldecyl) benzene-1,2,4-tricarboxylate
CID 90907067
4-(3-methylbutoxycarbonyl)benzene-1,3-dicarboxylic acid
CID 174925736
1-O-butyl 2-O-(16-methylheptadecyl) benzene-1,2-dicarboxylate
CID 162107152
bis(6-methylheptyl) furan-2,5-dicarboxylate
CID 126569599
2-(4-methylpentoxycarbonyl)benzoic acid
CID 22610620
bis(6-methylheptyl) 4-tert-butylbenzene-1,2-dicarboxylate
CID 23502171
bis(7-methyloctyl) benzene-1,2-dicarboxylate;toluene
CID 174765738
4-decoxycarbonylbenzene-1,3-dicarboxylic acid
CID 22598132

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-(8-methylnonoxycarbonyl)benzoic acid?
The IUPAC name of 5-ethyl-2-(8-methylnonoxycarbonyl)benzoic acid (CID 139911690) is 5-ethyl-2-(8-methylnonoxycarbonyl)benzoic acid.
What is the SMILES notation for 5-ethyl-2-(8-methylnonoxycarbonyl)benzoic acid?
The canonical SMILES for 5-ethyl-2-(8-methylnonoxycarbonyl)benzoic acid is CCc1ccc(C(=O)OCCCCCCCC(C)C)c(C(=O)O)c1.
What is the InChIKey of 5-ethyl-2-(8-methylnonoxycarbonyl)benzoic acid?
The InChIKey is HLGQOSOUTVVNDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O4/c1-4-16-11-12-17(18(14-16)19(21)22)20(23)24-13-9-7-5-6-8-10-15(2)3/h11-12,14-15H,4-10,13H2,1-3H3,(H,21,22).
What are the key properties of 5-ethyl-2-(8-methylnonoxycarbonyl)benzoic acid?
5-ethyl-2-(8-methylnonoxycarbonyl)benzoic acid has a molecular weight of 334.46 g/mol, XLogP of 5.10, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-(8-methylnonoxycarbonyl)benzoic acid is sourced from PubChem (CID 139911690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).