5-hydroxy-12-phenylmethoxyoctadecanoic acid

C25H42O4 — CID 101300355

IUPAC5-hydroxy-12-phenylmethoxyoctadecanoic acid
SMILESCCCCCCC(CCCCCCC(O)CCCC(=O)O)OCc1ccccc1
InChIInChI=1S/C25H42O4/c1-2-3-4-11-18-24(29-21-22-14-8-7-9-15-22)19-12-6-5-10-16-23(26)17-13-20-25(27)28/h7-9,14-15,23-24,26H,2-6,10-13,16-21H2,1H3,(H,27,28)
InChIKeyUCKXWECSSIWVDB-UHFFFAOYSA-N
MW406.61 g/mol
LogP6.50
Rot. Bonds19

About 5-hydroxy-12-phenylmethoxyoctadecanoic acid

5-hydroxy-12-phenylmethoxyoctadecanoic acid (PubChem CID 101300355) has the molecular formula C25H42O4 and a molecular weight of 406.61 g/mol. Its IUPAC name is 5-hydroxy-12-phenylmethoxyoctadecanoic acid.

Molecular Properties

Compound Name5-hydroxy-12-phenylmethoxyoctadecanoic acid
PubChem CID101300355
Molecular FormulaC25H42O4
Molecular Weight406.61 g/mol
Exact Mass406.31
IUPAC Name5-hydroxy-12-phenylmethoxyoctadecanoic acid
SMILESCCCCCCC(CCCCCCC(O)CCCC(=O)O)OCc1ccccc1
InChIInChI=1S/C25H42O4/c1-2-3-4-11-18-24(29-21-22-14-8-7-9-15-22)19-12-6-5-10-16-23(26)17-13-20-25(27)28/h7-9,14-15,23-24,26H,2-6,10-13,16-21H2,1H3,(H,27,28)
InChIKeyUCKXWECSSIWVDB-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

14-hydroxy-5-phenylmethoxyoctadecanoic acid
CID 101300135
10-hydroxy-6-phenylmethoxyoctadecanoic acid
CID 101300161
9-hydroxy-4-phenylmethoxyoctadecanoic acid
CID 101300091
5-hydroxy-15-phenylmethoxyoctadecanoic acid
CID 101300457
11-hydroxy-15-phenylmethoxyoctadecanoic acid
CID 101300469
12-acetyloxy-5-phenylmethoxyoctadecanoic acid
CID 101300743
16-hydroxy-4-phenylmethoxyoctadecanoic acid
CID 101300105
barium(2+);bis(5-hydroxy-14-phenylmethoxyoctadecanoate)
CID 101300422
barium(2+);bis(13-hydroxy-6-phenylmethoxyoctadecanoate)
CID 101300166
barium(2+);bis(4-hydroxy-12-phenylmethoxyoctadecanoate)
CID 101300352
barium(2+);bis(8-hydroxy-4-phenylmethoxyoctadecanoate)
CID 101300088
barium(2+);bis(10-hydroxy-6-phenylmethoxyoctadecanoate)
CID 101300160

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-12-phenylmethoxyoctadecanoic acid?
The IUPAC name of 5-hydroxy-12-phenylmethoxyoctadecanoic acid (CID 101300355) is 5-hydroxy-12-phenylmethoxyoctadecanoic acid.
What is the SMILES notation for 5-hydroxy-12-phenylmethoxyoctadecanoic acid?
The canonical SMILES for 5-hydroxy-12-phenylmethoxyoctadecanoic acid is CCCCCCC(CCCCCCC(O)CCCC(=O)O)OCc1ccccc1.
What is the InChIKey of 5-hydroxy-12-phenylmethoxyoctadecanoic acid?
The InChIKey is UCKXWECSSIWVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O4/c1-2-3-4-11-18-24(29-21-22-14-8-7-9-15-22)19-12-6-5-10-16-23(26)17-13-20-25(27)28/h7-9,14-15,23-24,26H,2-6,10-13,16-21H2,1H3,(H,27,28).
What are the key properties of 5-hydroxy-12-phenylmethoxyoctadecanoic acid?
5-hydroxy-12-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-12-phenylmethoxyoctadecanoic acid is sourced from PubChem (CID 101300355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).