5-hydroxy-2-phenylmethoxyoctadecanoic acid

C25H42O4 — CID 101300015

IUPAC5-hydroxy-2-phenylmethoxyoctadecanoic acid
SMILESCCCCCCCCCCCCCC(O)CCC(OCc1ccccc1)C(=O)O
InChIInChI=1S/C25H42O4/c1-2-3-4-5-6-7-8-9-10-11-15-18-23(26)19-20-24(25(27)28)29-21-22-16-13-12-14-17-22/h12-14,16-17,23-24,26H,2-11,15,18-21H2,1H3,(H,27,28)
InChIKeyIMCGQPBMWSUDFA-UHFFFAOYSA-N
MW406.61 g/mol
LogP6.50
Rot. Bonds19

About 5-hydroxy-2-phenylmethoxyoctadecanoic acid

5-hydroxy-2-phenylmethoxyoctadecanoic acid (PubChem CID 101300015) has the molecular formula C25H42O4 and a molecular weight of 406.61 g/mol. Its IUPAC name is 5-hydroxy-2-phenylmethoxyoctadecanoic acid.

Molecular Properties

Compound Name5-hydroxy-2-phenylmethoxyoctadecanoic acid
PubChem CID101300015
Molecular FormulaC25H42O4
Molecular Weight406.61 g/mol
Exact Mass406.31
IUPAC Name5-hydroxy-2-phenylmethoxyoctadecanoic acid
SMILESCCCCCCCCCCCCCC(O)CCC(OCc1ccccc1)C(=O)O
InChIInChI=1S/C25H42O4/c1-2-3-4-5-6-7-8-9-10-11-15-18-23(26)19-20-24(25(27)28)29-21-22-16-13-12-14-17-22/h12-14,16-17,23-24,26H,2-11,15,18-21H2,1H3,(H,27,28)
InChIKeyIMCGQPBMWSUDFA-UHFFFAOYSA-N
XLogP6.50
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds19
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

(2R)-2-phenylmethoxyoctadecanoic acid
CID 102498485
barium(2+);bis(7-hydroxy-2-phenylmethoxyoctadecanoate)
CID 101300018
9-hydroxy-4-phenylmethoxyoctadecanoic acid
CID 101300091
5-hydroxy-12-phenylmethoxyoctadecanoic acid
CID 101300355
10-hydroxy-6-phenylmethoxyoctadecanoic acid
CID 101300161
(2S,3R)-3-phenylmethoxy-2-tetradecyloctadecanoic acid
CID 15977400
(2S,5S)-1-phenylpentadecane-2,5-diol
CID 98091747
barium(2+);bis(11-hydroxy-8-phenylmethoxyoctadecanoate)
CID 101300230
2-hydroxy-13-phenylmethoxyoctadecanoic acid
CID 101300383
2-hydroxy-12-phenylmethoxyoctadecanoic acid
CID 101300349
1-phenylmethoxydecan-1-ol
CID 152749890
14-hydroxy-5-phenylmethoxyoctadecanoic acid
CID 101300135

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-phenylmethoxyoctadecanoic acid?
The IUPAC name of 5-hydroxy-2-phenylmethoxyoctadecanoic acid (CID 101300015) is 5-hydroxy-2-phenylmethoxyoctadecanoic acid.
What is the SMILES notation for 5-hydroxy-2-phenylmethoxyoctadecanoic acid?
The canonical SMILES for 5-hydroxy-2-phenylmethoxyoctadecanoic acid is CCCCCCCCCCCCCC(O)CCC(OCc1ccccc1)C(=O)O.
What is the InChIKey of 5-hydroxy-2-phenylmethoxyoctadecanoic acid?
The InChIKey is IMCGQPBMWSUDFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O4/c1-2-3-4-5-6-7-8-9-10-11-15-18-23(26)19-20-24(25(27)28)29-21-22-16-13-12-14-17-22/h12-14,16-17,23-24,26H,2-11,15,18-21H2,1H3,(H,27,28).
What are the key properties of 5-hydroxy-2-phenylmethoxyoctadecanoic acid?
5-hydroxy-2-phenylmethoxyoctadecanoic acid has a molecular weight of 406.61 g/mol, XLogP of 6.50, 19 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-phenylmethoxyoctadecanoic acid is sourced from PubChem (CID 101300015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).