9-hydroxy-8-(hydroxymethyl)-9-phenylnonanoic acid

C16H24O4 — CID 19809555

IUPAC9-hydroxy-8-(hydroxymethyl)-9-phenylnonanoic acid
SMILESO=C(O)CCCCCCC(CO)C(O)c1ccccc1
InChIInChI=1S/C16H24O4/c17-12-14(10-4-1-2-7-11-15(18)19)16(20)13-8-5-3-6-9-13/h3,5-6,8-9,14,16-17,20H,1-2,4,7,10-12H2,(H,18,19)
InChIKeyKMODFNIUFODYSD-UHFFFAOYSA-N
MW280.36 g/mol
LogP2.75
Rot. Bonds10

About 9-hydroxy-8-(hydroxymethyl)-9-phenylnonanoic acid

9-hydroxy-8-(hydroxymethyl)-9-phenylnonanoic acid (PubChem CID 19809555) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is 9-hydroxy-8-(hydroxymethyl)-9-phenylnonanoic acid.

Molecular Properties

Compound Name9-hydroxy-8-(hydroxymethyl)-9-phenylnonanoic acid
PubChem CID19809555
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name9-hydroxy-8-(hydroxymethyl)-9-phenylnonanoic acid
SMILESO=C(O)CCCCCCC(CO)C(O)c1ccccc1
InChIInChI=1S/C16H24O4/c17-12-14(10-4-1-2-7-11-15(18)19)16(20)13-8-5-3-6-9-13/h3,5-6,8-9,14,16-17,20H,1-2,4,7,10-12H2,(H,18,19)
InChIKeyKMODFNIUFODYSD-UHFFFAOYSA-N
XLogP2.75
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S)-2-(hydroxymethyl)-1-phenylpentane-1,5-diol
CID 10774811
2-phenyloctadecanedioic acid
CID 23016344
6-fluoro-6-phenylhexanoic acid
CID 70054294
11-phenyloctadecanoic acid
CID 101320092
6-phenyloctadecanoic acid
CID 56981512
8-oxo-9,9-diphenylnonanoic acid
CID 58248727
7-(2,3,4,5,6-pentamethylphenyl)-7-phenylheptanoic acid
CID 154589415
5-phenylnonanedioic acid
CID 54103206
18,19-dihydroxynonadecanoic acid
CID 87167042
6-phenyloct-7-enoic acid
CID 118941596
butanoic acid;1-phenylpropane-1,2,3-triol
CID 174886420
methyl 8-hydroxy-8-phenyloctanoate
CID 139616789

Frequently Asked Questions

What is the IUPAC name of 9-hydroxy-8-(hydroxymethyl)-9-phenylnonanoic acid?
The IUPAC name of 9-hydroxy-8-(hydroxymethyl)-9-phenylnonanoic acid (CID 19809555) is 9-hydroxy-8-(hydroxymethyl)-9-phenylnonanoic acid.
What is the SMILES notation for 9-hydroxy-8-(hydroxymethyl)-9-phenylnonanoic acid?
The canonical SMILES for 9-hydroxy-8-(hydroxymethyl)-9-phenylnonanoic acid is O=C(O)CCCCCCC(CO)C(O)c1ccccc1.
What is the InChIKey of 9-hydroxy-8-(hydroxymethyl)-9-phenylnonanoic acid?
The InChIKey is KMODFNIUFODYSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4/c17-12-14(10-4-1-2-7-11-15(18)19)16(20)13-8-5-3-6-9-13/h3,5-6,8-9,14,16-17,20H,1-2,4,7,10-12H2,(H,18,19).
What are the key properties of 9-hydroxy-8-(hydroxymethyl)-9-phenylnonanoic acid?
9-hydroxy-8-(hydroxymethyl)-9-phenylnonanoic acid has a molecular weight of 280.36 g/mol, XLogP of 2.75, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hydroxy-8-(hydroxymethyl)-9-phenylnonanoic acid is sourced from PubChem (CID 19809555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).