2-[(E)-1-hydroxy-3-phenylprop-2-enyl]octanoic acid

C17H24O3 — CID 146374482

IUPAC2-[(E)-1-hydroxy-3-phenylprop-2-enyl]octanoic acid
SMILESCCCCCCC(C(=O)O)C(O)/C=C/c1ccccc1
InChIInChI=1S/C17H24O3/c1-2-3-4-8-11-15(17(19)20)16(18)13-12-14-9-6-5-7-10-14/h5-7,9-10,12-13,15-16,18H,2-4,8,11H2,1H3,(H,19,20)/b13-12+
InChIKeyBLQPIZSWARKTKA-OUKQBFOZSA-N
MW276.38 g/mol
LogP3.73
Rot. Bonds9

About 2-[(E)-1-hydroxy-3-phenylprop-2-enyl]octanoic acid

2-[(E)-1-hydroxy-3-phenylprop-2-enyl]octanoic acid (PubChem CID 146374482) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is 2-[(E)-1-hydroxy-3-phenylprop-2-enyl]octanoic acid.

Molecular Properties

Compound Name2-[(E)-1-hydroxy-3-phenylprop-2-enyl]octanoic acid
PubChem CID146374482
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name2-[(E)-1-hydroxy-3-phenylprop-2-enyl]octanoic acid
SMILESCCCCCCC(C(=O)O)C(O)/C=C/c1ccccc1
InChIInChI=1S/C17H24O3/c1-2-3-4-8-11-15(17(19)20)16(18)13-12-14-9-6-5-7-10-14/h5-7,9-10,12-13,15-16,18H,2-4,8,11H2,1H3,(H,19,20)/b13-12+
InChIKeyBLQPIZSWARKTKA-OUKQBFOZSA-N
XLogP3.73
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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(E)-4-chloro-3-hydroxy-1-phenylnon-1-en-5-one
CID 11242590
(2S,3S)-2-benzyl-3-decylbutanedioic acid
CID 59112992
(E)-4,4-dichloro-3-hydroxy-1-phenyldec-1-en-5-one
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2,3-di(icosyl)butanedioic acid
CID 140519407
2-hexadecyl-3-octadecylbutanedioic acid
CID 21183607
2-methylidene-3-(2-phenylethenyl)heptanoic acid
CID 54501886
1-(1,3-dihydroxy-5-phenylpent-4-en-2-yl)-3-hexylurea
CID 142667053
(E,4R,5S)-5-hydroxy-4-methyl-7-phenylhept-6-en-3-one
CID 12031058
[(Z,3R)-1-phenyloct-1-en-3-yl] formate
CID 124646763
[(E,3R,4R)-3-[(S)-hydroxy(phenyl)methyl]-1-phenylundec-1-en-4-yl] octanoate
CID 102467280

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-1-hydroxy-3-phenylprop-2-enyl]octanoic acid?
The IUPAC name of 2-[(E)-1-hydroxy-3-phenylprop-2-enyl]octanoic acid (CID 146374482) is 2-[(E)-1-hydroxy-3-phenylprop-2-enyl]octanoic acid.
What is the SMILES notation for 2-[(E)-1-hydroxy-3-phenylprop-2-enyl]octanoic acid?
The canonical SMILES for 2-[(E)-1-hydroxy-3-phenylprop-2-enyl]octanoic acid is CCCCCCC(C(=O)O)C(O)/C=C/c1ccccc1.
What is the InChIKey of 2-[(E)-1-hydroxy-3-phenylprop-2-enyl]octanoic acid?
The InChIKey is BLQPIZSWARKTKA-OUKQBFOZSA-N. The full InChI is InChI=1S/C17H24O3/c1-2-3-4-8-11-15(17(19)20)16(18)13-12-14-9-6-5-7-10-14/h5-7,9-10,12-13,15-16,18H,2-4,8,11H2,1H3,(H,19,20)/b13-12+.
What are the key properties of 2-[(E)-1-hydroxy-3-phenylprop-2-enyl]octanoic acid?
2-[(E)-1-hydroxy-3-phenylprop-2-enyl]octanoic acid has a molecular weight of 276.38 g/mol, XLogP of 3.73, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-1-hydroxy-3-phenylprop-2-enyl]octanoic acid is sourced from PubChem (CID 146374482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).