3-hexan-2-yl-2-hydroxy-5-(1-phenylethyl)benzoic acid

C21H26O3 — CID 150931941

IUPAC3-hexan-2-yl-2-hydroxy-5-(1-phenylethyl)benzoic acid
SMILESCCCCC(C)c1cc(C(C)c2ccccc2)cc(C(=O)O)c1O
InChIInChI=1S/C21H26O3/c1-4-5-9-14(2)18-12-17(13-19(20(18)22)21(23)24)15(3)16-10-7-6-8-11-16/h6-8,10-15,22H,4-5,9H2,1-3H3,(H,23,24)
InChIKeyLGFHIGGUDKTCTG-UHFFFAOYSA-N
MW326.44 g/mol
LogP5.54
Rot. Bonds7

About 3-hexan-2-yl-2-hydroxy-5-(1-phenylethyl)benzoic acid

3-hexan-2-yl-2-hydroxy-5-(1-phenylethyl)benzoic acid (PubChem CID 150931941) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is 3-hexan-2-yl-2-hydroxy-5-(1-phenylethyl)benzoic acid.

Molecular Properties

Compound Name3-hexan-2-yl-2-hydroxy-5-(1-phenylethyl)benzoic acid
PubChem CID150931941
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Name3-hexan-2-yl-2-hydroxy-5-(1-phenylethyl)benzoic acid
SMILESCCCCC(C)c1cc(C(C)c2ccccc2)cc(C(=O)O)c1O
InChIInChI=1S/C21H26O3/c1-4-5-9-14(2)18-12-17(13-19(20(18)22)21(23)24)15(3)16-10-7-6-8-11-16/h6-8,10-15,22H,4-5,9H2,1-3H3,(H,23,24)
InChIKeyLGFHIGGUDKTCTG-UHFFFAOYSA-N
XLogP5.54
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.44
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(1,3-diphenylbutyl)-2-hydroxy-5-(1-phenylethyl)benzoic acid
CID 15085359
3-[bis(4-propan-2-ylphenyl)methyl]-2-hydroxy-5-(1-phenylethyl)benzoic acid
CID 139751316
2-hydroxy-5-methyl-3-octan-2-ylbenzoic acid
CID 22256255
4-tert-butyl-2-octadecan-2-yl-6-(1-phenylethyl)phenol
CID 18961297
5-bromo-2-hydroxy-3-(1-phenylethyl)benzoic acid
CID 19602303
aluminum tris(2-carboxy-4,6-bis(1-phenylethyl)phenolate)
CID 173457169
ethane;methane;2-methylpropane;pentane;1,3,5-tris(1-phenylethyl)benzene
CID 145108113
2-hydroxy-3-[1-[4-(1-phenylethyl)phenyl]ethyl]benzoic acid
CID 19033709
2-hydroxy-5-(1-phenylethyl)-3-(2-phenylpropan-2-yl)benzoic acid
CID 19770533
2-hydroxy-5-(1-phenylethyl)benzoic acid
CID 11402235
2-hexan-2-yl-4,6-di(propan-2-yl)phenol
CID 154085005
3,5-bis[1-(2-benzylphenyl)ethyl]-2-hydroxybenzoic acid
CID 19889320

Frequently Asked Questions

What is the IUPAC name of 3-hexan-2-yl-2-hydroxy-5-(1-phenylethyl)benzoic acid?
The IUPAC name of 3-hexan-2-yl-2-hydroxy-5-(1-phenylethyl)benzoic acid (CID 150931941) is 3-hexan-2-yl-2-hydroxy-5-(1-phenylethyl)benzoic acid.
What is the SMILES notation for 3-hexan-2-yl-2-hydroxy-5-(1-phenylethyl)benzoic acid?
The canonical SMILES for 3-hexan-2-yl-2-hydroxy-5-(1-phenylethyl)benzoic acid is CCCCC(C)c1cc(C(C)c2ccccc2)cc(C(=O)O)c1O.
What is the InChIKey of 3-hexan-2-yl-2-hydroxy-5-(1-phenylethyl)benzoic acid?
The InChIKey is LGFHIGGUDKTCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O3/c1-4-5-9-14(2)18-12-17(13-19(20(18)22)21(23)24)15(3)16-10-7-6-8-11-16/h6-8,10-15,22H,4-5,9H2,1-3H3,(H,23,24).
What are the key properties of 3-hexan-2-yl-2-hydroxy-5-(1-phenylethyl)benzoic acid?
3-hexan-2-yl-2-hydroxy-5-(1-phenylethyl)benzoic acid has a molecular weight of 326.44 g/mol, XLogP of 5.54, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexan-2-yl-2-hydroxy-5-(1-phenylethyl)benzoic acid is sourced from PubChem (CID 150931941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).