2,3,3-trihydroxy-2-phenyloctadecanoic acid

C24H40O5 — CID 67655490

IUPAC2,3,3-trihydroxy-2-phenyloctadecanoic acid
SMILESCCCCCCCCCCCCCCCC(O)(O)C(O)(C(=O)O)c1ccccc1
InChIInChI=1S/C24H40O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-23(27,28)24(29,22(25)26)21-18-15-14-16-19-21/h14-16,18-19,27-29H,2-13,17,20H2,1H3,(H,25,26)
InChIKeyJUZLMNATKAOHID-UHFFFAOYSA-N
MW408.58 g/mol
LogP5.12
Rot. Bonds17

About 2,3,3-trihydroxy-2-phenyloctadecanoic acid

2,3,3-trihydroxy-2-phenyloctadecanoic acid (PubChem CID 67655490) has the molecular formula C24H40O5 and a molecular weight of 408.58 g/mol. Its IUPAC name is 2,3,3-trihydroxy-2-phenyloctadecanoic acid.

Molecular Properties

Compound Name2,3,3-trihydroxy-2-phenyloctadecanoic acid
PubChem CID67655490
Molecular FormulaC24H40O5
Molecular Weight408.58 g/mol
Exact Mass408.29
IUPAC Name2,3,3-trihydroxy-2-phenyloctadecanoic acid
SMILESCCCCCCCCCCCCCCCC(O)(O)C(O)(C(=O)O)c1ccccc1
InChIInChI=1S/C24H40O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-23(27,28)24(29,22(25)26)21-18-15-14-16-19-21/h14-16,18-19,27-29H,2-13,17,20H2,1H3,(H,25,26)
InChIKeyJUZLMNATKAOHID-UHFFFAOYSA-N
XLogP5.12
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.58
LogP ≤ 55.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-nonyl-2-phenylpropanedioic acid
CID 70554602
calcium;hydride;2-octyl-2-phenylpropanedioic acid
CID 174969095
calcium;2-hexyl-2-phenylpropanedioic acid;hydride
CID 174967829
barium(2+);2-decyl-2-phenylpropanedioic acid;hydride
CID 174968847
magnesium;2-hexyl-2-phenylpropanedioic acid;hydride
CID 174968694
potassium;sodium;2-dodecyl-2-phenylpropanedioic acid;hydride
CID 174968534
2-methyl-2-phenylnonadecanoic acid
CID 140988291
2-methyl-2-phenyldecanoic acid
CID 154177551
15-phenylnonacosan-15-ylbenzene
CID 141310981
2-amino-2-phenylnonanoic acid;hydrochloride
CID 11208398
5-phenyltetradecan-5-ol
CID 175223116
5-phenylundecan-5-ol
CID 175525363

Frequently Asked Questions

What is the IUPAC name of 2,3,3-trihydroxy-2-phenyloctadecanoic acid?
The IUPAC name of 2,3,3-trihydroxy-2-phenyloctadecanoic acid (CID 67655490) is 2,3,3-trihydroxy-2-phenyloctadecanoic acid.
What is the SMILES notation for 2,3,3-trihydroxy-2-phenyloctadecanoic acid?
The canonical SMILES for 2,3,3-trihydroxy-2-phenyloctadecanoic acid is CCCCCCCCCCCCCCCC(O)(O)C(O)(C(=O)O)c1ccccc1.
What is the InChIKey of 2,3,3-trihydroxy-2-phenyloctadecanoic acid?
The InChIKey is JUZLMNATKAOHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-23(27,28)24(29,22(25)26)21-18-15-14-16-19-21/h14-16,18-19,27-29H,2-13,17,20H2,1H3,(H,25,26).
What are the key properties of 2,3,3-trihydroxy-2-phenyloctadecanoic acid?
2,3,3-trihydroxy-2-phenyloctadecanoic acid has a molecular weight of 408.58 g/mol, XLogP of 5.12, 17 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3-trihydroxy-2-phenyloctadecanoic acid is sourced from PubChem (CID 67655490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).