5-hydroxy-5-phenylmethoxyoctadecanoic acid

C25H42O4 — CID 101300117

IUPAC5-hydroxy-5-phenylmethoxyoctadecanoic acid
SMILESCCCCCCCCCCCCCC(O)(CCCC(=O)O)OCc1ccccc1
InChIInChI=1S/C25H42O4/c1-2-3-4-5-6-7-8-9-10-11-15-20-25(28,21-16-19-24(26)27)29-22-23-17-13-12-14-18-23/h12-14,17-18,28H,2-11,15-16,19-22H2,1H3,(H,26,27)
InChIKeyLCWQJUOFEMBMDX-UHFFFAOYSA-N
MW406.61 g/mol
LogP6.85
Rot. Bonds19

About 5-hydroxy-5-phenylmethoxyoctadecanoic acid

5-hydroxy-5-phenylmethoxyoctadecanoic acid (PubChem CID 101300117) has the molecular formula C25H42O4 and a molecular weight of 406.61 g/mol. Its IUPAC name is 5-hydroxy-5-phenylmethoxyoctadecanoic acid.

Molecular Properties

Compound Name5-hydroxy-5-phenylmethoxyoctadecanoic acid
PubChem CID101300117
Molecular FormulaC25H42O4
Molecular Weight406.61 g/mol
Exact Mass406.31
IUPAC Name5-hydroxy-5-phenylmethoxyoctadecanoic acid
SMILESCCCCCCCCCCCCCC(O)(CCCC(=O)O)OCc1ccccc1
InChIInChI=1S/C25H42O4/c1-2-3-4-5-6-7-8-9-10-11-15-20-25(28,21-16-19-24(26)27)29-22-23-17-13-12-14-18-23/h12-14,17-18,28H,2-11,15-16,19-22H2,1H3,(H,26,27)
InChIKeyLCWQJUOFEMBMDX-UHFFFAOYSA-N
XLogP6.85
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 ≤ 56.85
H-Bond Donors ≤ 52
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

dibenzyl 2-hexyl-2-nonylpropanedioate
CID 70122186
calcium;hydride;octadecanoic acid;phenol
CID 173411979
pentadecanoic acid;3-phenylpropylbenzene
CID 158688900
7-aminoheptanoic acid;benzyl octanoate
CID 160732749
1,1-difluorohexoxymethylbenzene
CID 67797942
benzyl 2-oxodecanoate
CID 18370296
8-acetyl-8-phenyl-12-phenylmethoxyheptadecanoic acid
CID 21397410
benzyl heptadecanoate
CID 522569
heptanoic acid;methane;phenylmethanamine
CID 158877001
2-methyl-2-phenylmethoxycarbonylundecanoic acid
CID 150503047
nonanoic acid;3-phenylmethoxypropyl octanoate
CID 168884740
benzyl acetate;dodecane
CID 138609592

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-5-phenylmethoxyoctadecanoic acid?
The IUPAC name of 5-hydroxy-5-phenylmethoxyoctadecanoic acid (CID 101300117) is 5-hydroxy-5-phenylmethoxyoctadecanoic acid.
What is the SMILES notation for 5-hydroxy-5-phenylmethoxyoctadecanoic acid?
The canonical SMILES for 5-hydroxy-5-phenylmethoxyoctadecanoic acid is CCCCCCCCCCCCCC(O)(CCCC(=O)O)OCc1ccccc1.
What is the InChIKey of 5-hydroxy-5-phenylmethoxyoctadecanoic acid?
The InChIKey is LCWQJUOFEMBMDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O4/c1-2-3-4-5-6-7-8-9-10-11-15-20-25(28,21-16-19-24(26)27)29-22-23-17-13-12-14-18-23/h12-14,17-18,28H,2-11,15-16,19-22H2,1H3,(H,26,27).
What are the key properties of 5-hydroxy-5-phenylmethoxyoctadecanoic acid?
5-hydroxy-5-phenylmethoxyoctadecanoic acid has a molecular weight of 406.61 g/mol, XLogP of 6.85, 19 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-5-phenylmethoxyoctadecanoic acid is sourced from PubChem (CID 101300117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).