4-ethyl-2-hexyl-3-(2-methyldecyl)benzoic acid

C26H44O2 — CID 170305053

IUPAC4-ethyl-2-hexyl-3-(2-methyldecyl)benzoic acid
SMILESCCCCCCCCC(C)Cc1c(CC)ccc(C(=O)O)c1CCCCCC
InChIInChI=1S/C26H44O2/c1-5-8-10-12-13-14-16-21(4)20-25-22(7-3)18-19-24(26(27)28)23(25)17-15-11-9-6-2/h18-19,21H,5-17,20H2,1-4H3,(H,27,28)
InChIKeyFXANWESPJWUSTC-UHFFFAOYSA-N
MW388.64 g/mol
LogP8.00
Rot. Bonds16

About 4-ethyl-2-hexyl-3-(2-methyldecyl)benzoic acid

4-ethyl-2-hexyl-3-(2-methyldecyl)benzoic acid (PubChem CID 170305053) has the molecular formula C26H44O2 and a molecular weight of 388.64 g/mol. Its IUPAC name is 4-ethyl-2-hexyl-3-(2-methyldecyl)benzoic acid.

Molecular Properties

Compound Name4-ethyl-2-hexyl-3-(2-methyldecyl)benzoic acid
PubChem CID170305053
Molecular FormulaC26H44O2
Molecular Weight388.64 g/mol
Exact Mass388.33
IUPAC Name4-ethyl-2-hexyl-3-(2-methyldecyl)benzoic acid
SMILESCCCCCCCCC(C)Cc1c(CC)ccc(C(=O)O)c1CCCCCC
InChIInChI=1S/C26H44O2/c1-5-8-10-12-13-14-16-21(4)20-25-22(7-3)18-19-24(26(27)28)23(25)17-15-11-9-6-2/h18-19,21H,5-17,20H2,1-4H3,(H,27,28)
InChIKeyFXANWESPJWUSTC-UHFFFAOYSA-N
XLogP8.00
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.64
LogP ≤ 58.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,3-di(icosyl)terephthalic acid
CID 89482295
2,3-dihexadecylterephthalic acid
CID 70135464
2-nonyl-3-pentylterephthalic acid
CID 122470238
4-ethyl-3-pentadecylphthalic acid
CID 69473605
2-(2-ethylhexyl)-3-hexylterephthalic acid
CID 174230250
4-ethyl-3-(13-methyltetradecyl)phthalic acid
CID 69475151
2,3-diheptyl-4-hydroxybenzoic acid
CID 69402262
2-decan-4-yl-3-pentylterephthalic acid
CID 122470245
3-(2-methylpropyl)-4-undecylphthalic acid
CID 69470722
4-decyl-3-(2-methylpropyl)phthalic acid
CID 69472278
3-nonyl-4-octylphthalic acid
CID 54095595
2-hydroxy-3,4-di(pentadecyl)benzoic acid
CID 139798783

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-hexyl-3-(2-methyldecyl)benzoic acid?
The IUPAC name of 4-ethyl-2-hexyl-3-(2-methyldecyl)benzoic acid (CID 170305053) is 4-ethyl-2-hexyl-3-(2-methyldecyl)benzoic acid.
What is the SMILES notation for 4-ethyl-2-hexyl-3-(2-methyldecyl)benzoic acid?
The canonical SMILES for 4-ethyl-2-hexyl-3-(2-methyldecyl)benzoic acid is CCCCCCCCC(C)Cc1c(CC)ccc(C(=O)O)c1CCCCCC.
What is the InChIKey of 4-ethyl-2-hexyl-3-(2-methyldecyl)benzoic acid?
The InChIKey is FXANWESPJWUSTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44O2/c1-5-8-10-12-13-14-16-21(4)20-25-22(7-3)18-19-24(26(27)28)23(25)17-15-11-9-6-2/h18-19,21H,5-17,20H2,1-4H3,(H,27,28).
What are the key properties of 4-ethyl-2-hexyl-3-(2-methyldecyl)benzoic acid?
4-ethyl-2-hexyl-3-(2-methyldecyl)benzoic acid has a molecular weight of 388.64 g/mol, XLogP of 8.00, 16 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-hexyl-3-(2-methyldecyl)benzoic acid is sourced from PubChem (CID 170305053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).