2-[2-(4-cyclohexylbutyl)benzoyl]oxyacetic acid

C19H26O4 — CID 141194857

IUPAC2-[2-(4-cyclohexylbutyl)benzoyl]oxyacetic acid
SMILESO=C(O)COC(=O)c1ccccc1CCCCC1CCCCC1
InChIInChI=1S/C19H26O4/c20-18(21)14-23-19(22)17-13-7-6-12-16(17)11-5-4-10-15-8-2-1-3-9-15/h6-7,12-13,15H,1-5,8-11,14H2,(H,20,21)
InChIKeyFVLJXUGRSWZABS-UHFFFAOYSA-N
MW318.41 g/mol
LogP4.22
Rot. Bonds8

About 2-[2-(4-cyclohexylbutyl)benzoyl]oxyacetic acid

2-[2-(4-cyclohexylbutyl)benzoyl]oxyacetic acid (PubChem CID 141194857) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is 2-[2-(4-cyclohexylbutyl)benzoyl]oxyacetic acid.

Molecular Properties

Compound Name2-[2-(4-cyclohexylbutyl)benzoyl]oxyacetic acid
PubChem CID141194857
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Name2-[2-(4-cyclohexylbutyl)benzoyl]oxyacetic acid
SMILESO=C(O)COC(=O)c1ccccc1CCCCC1CCCCC1
InChIInChI=1S/C19H26O4/c20-18(21)14-23-19(22)17-13-7-6-12-16(17)11-5-4-10-15-8-2-1-3-9-15/h6-7,12-13,15H,1-5,8-11,14H2,(H,20,21)
InChIKeyFVLJXUGRSWZABS-UHFFFAOYSA-N
XLogP4.22
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 54.22
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

1-[2-(4-cyclohexylbutyl)phenyl]ethanone
CID 102374896
2-[2-[4-(4-methylcyclohexyl)butyl]phenoxy]acetic acid
CID 142228600
[3-(4-cyclohexylbutyl)-2-pyridinyl] hydrogen carbonate
CID 90425040
2-(4-piperidin-4-ylbutyl)benzamide
CID 143660610
1-[2-(2-aminoethyl)phenyl]-3-cyclopentylpropan-1-one
CID 114193576
1-(4-cyclohexylbutyl)-2-propan-2-ylbenzene
CID 157388157
phenacyl 11-cycloheptyl(1113C)undecanoate
CID 10549123
3-(2-cyclohexylethyl)-2-hydroxybenzoic acid
CID 54291204
2-(2-cyclobutylethoxymethyl)benzoic acid
CID 106199375
5-[2-(4-cyclopropylbutyl)phenyl]-2,2-dimethylpentanoic acid
CID 175871242
6-[2-(5-cyclopropylpentyl)phenyl]-2,2-dimethylhexanoic acid
CID 166652827
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-cyclohexylpropanoate
CID 118235221

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-cyclohexylbutyl)benzoyl]oxyacetic acid?
The IUPAC name of 2-[2-(4-cyclohexylbutyl)benzoyl]oxyacetic acid (CID 141194857) is 2-[2-(4-cyclohexylbutyl)benzoyl]oxyacetic acid.
What is the SMILES notation for 2-[2-(4-cyclohexylbutyl)benzoyl]oxyacetic acid?
The canonical SMILES for 2-[2-(4-cyclohexylbutyl)benzoyl]oxyacetic acid is O=C(O)COC(=O)c1ccccc1CCCCC1CCCCC1.
What is the InChIKey of 2-[2-(4-cyclohexylbutyl)benzoyl]oxyacetic acid?
The InChIKey is FVLJXUGRSWZABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O4/c20-18(21)14-23-19(22)17-13-7-6-12-16(17)11-5-4-10-15-8-2-1-3-9-15/h6-7,12-13,15H,1-5,8-11,14H2,(H,20,21).
What are the key properties of 2-[2-(4-cyclohexylbutyl)benzoyl]oxyacetic acid?
2-[2-(4-cyclohexylbutyl)benzoyl]oxyacetic acid has a molecular weight of 318.41 g/mol, XLogP of 4.22, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-cyclohexylbutyl)benzoyl]oxyacetic acid is sourced from PubChem (CID 141194857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).