2-hydroxy-18-phenylmethoxyoctadecanoic acid

C25H42O4 — CID 101300553

IUPAC2-hydroxy-18-phenylmethoxyoctadecanoic acid
SMILESO=C(O)C(O)CCCCCCCCCCCCCCCCOCc1ccccc1
InChIInChI=1S/C25H42O4/c26-24(25(27)28)20-16-11-9-7-5-3-1-2-4-6-8-10-12-17-21-29-22-23-18-14-13-15-19-23/h13-15,18-19,24,26H,1-12,16-17,20-22H2,(H,27,28)
InChIKeyCAINNXYYPICOEX-UHFFFAOYSA-N
MW406.61 g/mol
LogP6.50
Rot. Bonds20

About 2-hydroxy-18-phenylmethoxyoctadecanoic acid

2-hydroxy-18-phenylmethoxyoctadecanoic acid (PubChem CID 101300553) has the molecular formula C25H42O4 and a molecular weight of 406.61 g/mol. Its IUPAC name is 2-hydroxy-18-phenylmethoxyoctadecanoic acid.

Molecular Properties

Compound Name2-hydroxy-18-phenylmethoxyoctadecanoic acid
PubChem CID101300553
Molecular FormulaC25H42O4
Molecular Weight406.61 g/mol
Exact Mass406.31
IUPAC Name2-hydroxy-18-phenylmethoxyoctadecanoic acid
SMILESO=C(O)C(O)CCCCCCCCCCCCCCCCOCc1ccccc1
InChIInChI=1S/C25H42O4/c26-24(25(27)28)20-16-11-9-7-5-3-1-2-4-6-8-10-12-17-21-29-22-23-18-14-13-15-19-23/h13-15,18-19,24,26H,1-12,16-17,20-22H2,(H,27,28)
InChIKeyCAINNXYYPICOEX-UHFFFAOYSA-N
XLogP6.50
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.61
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-hydroxy-4-phenylmethoxybutanoic acid
CID 15282429
ethyl 2-hydroxy-6-phenylmethoxyhexanoate
CID 141379360
1,13-bis(phenylmethoxy)tridecan-7-ol
CID 153372660
9-hydroxy-18-phenylmethoxyoctadecanoic acid
CID 101300567
(2S)-15-phenylmethoxypentadecane-1,2-diol
CID 101081021
(2R)-6-phenylmethoxyhexan-2-ol
CID 50901799
4-hydroxy-1-phenyl-7-phenylmethoxyheptan-3-one
CID 135012446
2-(7-phenylmethoxyheptyl)propane-1,3-diol
CID 10612787
(5S)-11-phenylmethoxyundecan-5-ol
CID 25187883
2-hydroxy-16-phenylmethoxyoctadecanoic acid
CID 101300485
2-hydroxy-15-phenylmethoxyoctadecanoic acid
CID 101300451
2-hydroxy-12-phenylmethoxyoctadecanoic acid
CID 101300349

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-18-phenylmethoxyoctadecanoic acid?
The IUPAC name of 2-hydroxy-18-phenylmethoxyoctadecanoic acid (CID 101300553) is 2-hydroxy-18-phenylmethoxyoctadecanoic acid.
What is the SMILES notation for 2-hydroxy-18-phenylmethoxyoctadecanoic acid?
The canonical SMILES for 2-hydroxy-18-phenylmethoxyoctadecanoic acid is O=C(O)C(O)CCCCCCCCCCCCCCCCOCc1ccccc1.
What is the InChIKey of 2-hydroxy-18-phenylmethoxyoctadecanoic acid?
The InChIKey is CAINNXYYPICOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O4/c26-24(25(27)28)20-16-11-9-7-5-3-1-2-4-6-8-10-12-17-21-29-22-23-18-14-13-15-19-23/h13-15,18-19,24,26H,1-12,16-17,20-22H2,(H,27,28).
What are the key properties of 2-hydroxy-18-phenylmethoxyoctadecanoic acid?
2-hydroxy-18-phenylmethoxyoctadecanoic acid has a molecular weight of 406.61 g/mol, XLogP of 6.50, 20 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-18-phenylmethoxyoctadecanoic acid is sourced from PubChem (CID 101300553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).