ethyl 4-ethyl-2-hexyl-3-(2-hydroxybenzoyl)benzoate

C24H30O4 — CID 175217483

IUPACethyl 4-ethyl-2-hexyl-3-(2-hydroxybenzoyl)benzoate
SMILESCCCCCCc1c(C(=O)OCC)ccc(CC)c1C(=O)c1ccccc1O
InChIInChI=1S/C24H30O4/c1-4-7-8-9-12-18-19(24(27)28-6-3)16-15-17(5-2)22(18)23(26)20-13-10-11-14-21(20)25/h10-11,13-16,25H,4-9,12H2,1-3H3
InChIKeyXDJCVIJKZYPQHY-UHFFFAOYSA-N
MW382.50 g/mol
LogP5.49
Rot. Bonds10

About ethyl 4-ethyl-2-hexyl-3-(2-hydroxybenzoyl)benzoate

ethyl 4-ethyl-2-hexyl-3-(2-hydroxybenzoyl)benzoate (PubChem CID 175217483) has the molecular formula C24H30O4 and a molecular weight of 382.50 g/mol. Its IUPAC name is ethyl 4-ethyl-2-hexyl-3-(2-hydroxybenzoyl)benzoate.

Molecular Properties

Compound Nameethyl 4-ethyl-2-hexyl-3-(2-hydroxybenzoyl)benzoate
PubChem CID175217483
Molecular FormulaC24H30O4
Molecular Weight382.50 g/mol
Exact Mass382.21
IUPAC Nameethyl 4-ethyl-2-hexyl-3-(2-hydroxybenzoyl)benzoate
SMILESCCCCCCc1c(C(=O)OCC)ccc(CC)c1C(=O)c1ccccc1O
InChIInChI=1S/C24H30O4/c1-4-7-8-9-12-18-19(24(27)28-6-3)16-15-17(5-2)22(18)23(26)20-13-10-11-14-21(20)25/h10-11,13-16,25H,4-9,12H2,1-3H3
InChIKeyXDJCVIJKZYPQHY-UHFFFAOYSA-N
XLogP5.49
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.50
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

icosyl 2-hydroxybenzoate
CID 19044963
hexyl 2-hydroxybenzoate
CID 22629
hexacosyl 2-hydroxybenzoate
CID 19044965
didecyl benzene-1,2-dicarboxylate;3,4-didecylphthalic acid
CID 161379743
ethyl 2-hydroxybenzoate;formaldehyde
CID 158790120
dipentyl 2-pentylbenzene-1,3-dicarboxylate
CID 175289012
diethyl 5-hexyl-2,3-diphenylbenzene-1,4-dicarboxylate
CID 21217000
ethyl 2-hydroxy-6-[(E)-pentadec-8-enyl]benzoate
CID 102317584
ethane;(2-ethyl-6-hydroxyphenyl)-(2-hydroxyphenyl)methanone
CID 164952151
dimethyl 3-hydroxy-6-(2-hydroxybenzoyl)-4-tetradecylbenzene-1,2-dicarboxylate
CID 56648751
calcium;hydride;tetradecyl 2-hydroxybenzoate
CID 174852965
sodium;hydride;octadecyl 2-hydroxybenzoate
CID 174913846

Frequently Asked Questions

What is the IUPAC name of ethyl 4-ethyl-2-hexyl-3-(2-hydroxybenzoyl)benzoate?
The IUPAC name of ethyl 4-ethyl-2-hexyl-3-(2-hydroxybenzoyl)benzoate (CID 175217483) is ethyl 4-ethyl-2-hexyl-3-(2-hydroxybenzoyl)benzoate.
What is the SMILES notation for ethyl 4-ethyl-2-hexyl-3-(2-hydroxybenzoyl)benzoate?
The canonical SMILES for ethyl 4-ethyl-2-hexyl-3-(2-hydroxybenzoyl)benzoate is CCCCCCc1c(C(=O)OCC)ccc(CC)c1C(=O)c1ccccc1O.
What is the InChIKey of ethyl 4-ethyl-2-hexyl-3-(2-hydroxybenzoyl)benzoate?
The InChIKey is XDJCVIJKZYPQHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O4/c1-4-7-8-9-12-18-19(24(27)28-6-3)16-15-17(5-2)22(18)23(26)20-13-10-11-14-21(20)25/h10-11,13-16,25H,4-9,12H2,1-3H3.
What are the key properties of ethyl 4-ethyl-2-hexyl-3-(2-hydroxybenzoyl)benzoate?
ethyl 4-ethyl-2-hexyl-3-(2-hydroxybenzoyl)benzoate has a molecular weight of 382.50 g/mol, XLogP of 5.49, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-ethyl-2-hexyl-3-(2-hydroxybenzoyl)benzoate is sourced from PubChem (CID 175217483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).