2,2-dihydroxy-22-phenyldocosanoic acid

C28H48O4 — CID 54471325

IUPAC2,2-dihydroxy-22-phenyldocosanoic acid
SMILESO=C(O)C(O)(O)CCCCCCCCCCCCCCCCCCCCc1ccccc1
InChIInChI=1S/C28H48O4/c29-27(30)28(31,32)25-21-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-18-22-26-23-19-17-20-24-26/h17,19-20,23-24,31-32H,1-16,18,21-22,25H2,(H,29,30)
InChIKeyXIOOKKUOKDSACD-UHFFFAOYSA-N
MW448.69 g/mol
LogP7.41
Rot. Bonds22

About 2,2-dihydroxy-22-phenyldocosanoic acid

2,2-dihydroxy-22-phenyldocosanoic acid (PubChem CID 54471325) has the molecular formula C28H48O4 and a molecular weight of 448.69 g/mol. Its IUPAC name is 2,2-dihydroxy-22-phenyldocosanoic acid.

Molecular Properties

Compound Name2,2-dihydroxy-22-phenyldocosanoic acid
PubChem CID54471325
Molecular FormulaC28H48O4
Molecular Weight448.69 g/mol
Exact Mass448.36
IUPAC Name2,2-dihydroxy-22-phenyldocosanoic acid
SMILESO=C(O)C(O)(O)CCCCCCCCCCCCCCCCCCCCc1ccccc1
InChIInChI=1S/C28H48O4/c29-27(30)28(31,32)25-21-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-18-22-26-23-19-17-20-24-26/h17,19-20,23-24,31-32H,1-16,18,21-22,25H2,(H,29,30)
InChIKeyXIOOKKUOKDSACD-UHFFFAOYSA-N
XLogP7.41
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.69
LogP ≤ 57.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

2,2-dihydroxy-4-phenylbutanoic acid
CID 54448569
2,2-difluoro-18-phenyloctadecanoic acid
CID 67701072
2,2-difluoro-14-phenyltetradecanoic acid
CID 67700090
2-methyl-2-(4-phenylbutyl)propanedioic acid
CID 22618855
2-tert-butyl-2-(5-phenylpentyl)propanedioic acid
CID 139782915
2-hydroxy-2-(3-phenylpropyl)propanedioic acid
CID 121011263
2-methyl-6-phenylhexan-2-ol
CID 12716611
3,3-dimethyl-15-phenylpentadecanoic acid
CID 2737130
1,5-diphenylpentane-1,1-diol
CID 67670316
N,N,2,2-tetramethyl-7-phenylheptanamide
CID 142211557
2-dodecyl-2-(3-phenylpropyl)propanedioic acid
CID 139782878
15-phenylpentadecanoic acid
CID 2737151

Frequently Asked Questions

What is the IUPAC name of 2,2-dihydroxy-22-phenyldocosanoic acid?
The IUPAC name of 2,2-dihydroxy-22-phenyldocosanoic acid (CID 54471325) is 2,2-dihydroxy-22-phenyldocosanoic acid.
What is the SMILES notation for 2,2-dihydroxy-22-phenyldocosanoic acid?
The canonical SMILES for 2,2-dihydroxy-22-phenyldocosanoic acid is O=C(O)C(O)(O)CCCCCCCCCCCCCCCCCCCCc1ccccc1.
What is the InChIKey of 2,2-dihydroxy-22-phenyldocosanoic acid?
The InChIKey is XIOOKKUOKDSACD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48O4/c29-27(30)28(31,32)25-21-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-18-22-26-23-19-17-20-24-26/h17,19-20,23-24,31-32H,1-16,18,21-22,25H2,(H,29,30).
What are the key properties of 2,2-dihydroxy-22-phenyldocosanoic acid?
2,2-dihydroxy-22-phenyldocosanoic acid has a molecular weight of 448.69 g/mol, XLogP of 7.41, 22 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dihydroxy-22-phenyldocosanoic acid is sourced from PubChem (CID 54471325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).