16-hydroxy-4-phenylmethoxyoctadecanoic acid

C25H42O4 — CID 101300105

IUPAC16-hydroxy-4-phenylmethoxyoctadecanoic acid
SMILESCCC(O)CCCCCCCCCCCC(CCC(=O)O)OCc1ccccc1
InChIInChI=1S/C25H42O4/c1-2-23(26)17-13-8-6-4-3-5-7-9-14-18-24(19-20-25(27)28)29-21-22-15-11-10-12-16-22/h10-12,15-16,23-24,26H,2-9,13-14,17-21H2,1H3,(H,27,28)
InChIKeyRVBGYBZVUKPCKA-UHFFFAOYSA-N
MW406.61 g/mol
LogP6.50
Rot. Bonds19

About 16-hydroxy-4-phenylmethoxyoctadecanoic acid

16-hydroxy-4-phenylmethoxyoctadecanoic acid (PubChem CID 101300105) has the molecular formula C25H42O4 and a molecular weight of 406.61 g/mol. Its IUPAC name is 16-hydroxy-4-phenylmethoxyoctadecanoic acid.

Molecular Properties

Compound Name16-hydroxy-4-phenylmethoxyoctadecanoic acid
PubChem CID101300105
Molecular FormulaC25H42O4
Molecular Weight406.61 g/mol
Exact Mass406.31
IUPAC Name16-hydroxy-4-phenylmethoxyoctadecanoic acid
SMILESCCC(O)CCCCCCCCCCCC(CCC(=O)O)OCc1ccccc1
InChIInChI=1S/C25H42O4/c1-2-23(26)17-13-8-6-4-3-5-7-9-14-18-24(19-20-25(27)28)29-21-22-15-11-10-12-16-22/h10-12,15-16,23-24,26H,2-9,13-14,17-21H2,1H3,(H,27,28)
InChIKeyRVBGYBZVUKPCKA-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

9-hydroxy-4-phenylmethoxyoctadecanoic acid
CID 101300091
5-hydroxy-15-phenylmethoxyoctadecanoic acid
CID 101300457
14-hydroxy-5-phenylmethoxyoctadecanoic acid
CID 101300135
5-hydroxy-12-phenylmethoxyoctadecanoic acid
CID 101300355
10-hydroxy-6-phenylmethoxyoctadecanoic acid
CID 101300161
11-hydroxy-15-phenylmethoxyoctadecanoic acid
CID 101300469
15-hydroxy-3-phenylmethoxyoctadecanoic acid
CID 101300069
18-hydroxy-11-phenylmethoxyoctadecanoic acid
CID 101300347
barium(2+);bis(14-hydroxy-9-phenylmethoxyoctadecanoate)
CID 101300270
barium(2+);bis(8-hydroxy-15-phenylmethoxyoctadecanoate)
CID 101300462
barium(2+);bis(5-hydroxy-14-phenylmethoxyoctadecanoate)
CID 101300422
barium(2+);bis(13-hydroxy-6-phenylmethoxyoctadecanoate)
CID 101300166

Frequently Asked Questions

What is the IUPAC name of 16-hydroxy-4-phenylmethoxyoctadecanoic acid?
The IUPAC name of 16-hydroxy-4-phenylmethoxyoctadecanoic acid (CID 101300105) is 16-hydroxy-4-phenylmethoxyoctadecanoic acid.
What is the SMILES notation for 16-hydroxy-4-phenylmethoxyoctadecanoic acid?
The canonical SMILES for 16-hydroxy-4-phenylmethoxyoctadecanoic acid is CCC(O)CCCCCCCCCCCC(CCC(=O)O)OCc1ccccc1.
What is the InChIKey of 16-hydroxy-4-phenylmethoxyoctadecanoic acid?
The InChIKey is RVBGYBZVUKPCKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O4/c1-2-23(26)17-13-8-6-4-3-5-7-9-14-18-24(19-20-25(27)28)29-21-22-15-11-10-12-16-22/h10-12,15-16,23-24,26H,2-9,13-14,17-21H2,1H3,(H,27,28).
What are the key properties of 16-hydroxy-4-phenylmethoxyoctadecanoic acid?
16-hydroxy-4-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 16-hydroxy-4-phenylmethoxyoctadecanoic acid is sourced from PubChem (CID 101300105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).