hexyl 3-ethyl-2-[hydroxy-(2-hydroxyphenyl)methyl]benzoate

C22H28O4 — CID 68805772

IUPAChexyl 3-ethyl-2-[hydroxy-(2-hydroxyphenyl)methyl]benzoate
SMILESCCCCCCOC(=O)c1cccc(CC)c1C(O)c1ccccc1O
InChIInChI=1S/C22H28O4/c1-3-5-6-9-15-26-22(25)18-13-10-11-16(4-2)20(18)21(24)17-12-7-8-14-19(17)23/h7-8,10-14,21,23-24H,3-6,9,15H2,1-2H3
InChIKeyBFCQCQPEFLTWIQ-UHFFFAOYSA-N
MW356.46 g/mol
LogP4.77
Rot. Bonds9

About hexyl 3-ethyl-2-[hydroxy-(2-hydroxyphenyl)methyl]benzoate

hexyl 3-ethyl-2-[hydroxy-(2-hydroxyphenyl)methyl]benzoate (PubChem CID 68805772) has the molecular formula C22H28O4 and a molecular weight of 356.46 g/mol. Its IUPAC name is hexyl 3-ethyl-2-[hydroxy-(2-hydroxyphenyl)methyl]benzoate.

Molecular Properties

Compound Namehexyl 3-ethyl-2-[hydroxy-(2-hydroxyphenyl)methyl]benzoate
PubChem CID68805772
Molecular FormulaC22H28O4
Molecular Weight356.46 g/mol
Exact Mass356.20
IUPAC Namehexyl 3-ethyl-2-[hydroxy-(2-hydroxyphenyl)methyl]benzoate
SMILESCCCCCCOC(=O)c1cccc(CC)c1C(O)c1ccccc1O
InChIInChI=1S/C22H28O4/c1-3-5-6-9-15-26-22(25)18-13-10-11-16(4-2)20(18)21(24)17-12-7-8-14-19(17)23/h7-8,10-14,21,23-24H,3-6,9,15H2,1-2H3
InChIKeyBFCQCQPEFLTWIQ-UHFFFAOYSA-N
XLogP4.77
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 54.77
H-Bond Donors ≤ 52
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
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
diicosyl benzene-1,2-dicarboxylate
CID 22491819
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
ditridecyl benzene-1,2-dicarboxylate
CID 8379
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868
dioctyl 3-ethylbenzene-1,2-dicarboxylate
CID 138733910
hexadecyl 2,3-dihydroxybenzoate
CID 14177662

Frequently Asked Questions

What is the IUPAC name of hexyl 3-ethyl-2-[hydroxy-(2-hydroxyphenyl)methyl]benzoate?
The IUPAC name of hexyl 3-ethyl-2-[hydroxy-(2-hydroxyphenyl)methyl]benzoate (CID 68805772) is hexyl 3-ethyl-2-[hydroxy-(2-hydroxyphenyl)methyl]benzoate.
What is the SMILES notation for hexyl 3-ethyl-2-[hydroxy-(2-hydroxyphenyl)methyl]benzoate?
The canonical SMILES for hexyl 3-ethyl-2-[hydroxy-(2-hydroxyphenyl)methyl]benzoate is CCCCCCOC(=O)c1cccc(CC)c1C(O)c1ccccc1O.
What is the InChIKey of hexyl 3-ethyl-2-[hydroxy-(2-hydroxyphenyl)methyl]benzoate?
The InChIKey is BFCQCQPEFLTWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O4/c1-3-5-6-9-15-26-22(25)18-13-10-11-16(4-2)20(18)21(24)17-12-7-8-14-19(17)23/h7-8,10-14,21,23-24H,3-6,9,15H2,1-2H3.
What are the key properties of hexyl 3-ethyl-2-[hydroxy-(2-hydroxyphenyl)methyl]benzoate?
hexyl 3-ethyl-2-[hydroxy-(2-hydroxyphenyl)methyl]benzoate has a molecular weight of 356.46 g/mol, XLogP of 4.77, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 3-ethyl-2-[hydroxy-(2-hydroxyphenyl)methyl]benzoate is sourced from PubChem (CID 68805772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).