9-hydroxy-4-phenylmethoxyoctadecanoic acid

C25H42O4 — CID 101300091

IUPAC9-hydroxy-4-phenylmethoxyoctadecanoic acid
SMILESCCCCCCCCCC(O)CCCCC(CCC(=O)O)OCc1ccccc1
InChIInChI=1S/C25H42O4/c1-2-3-4-5-6-7-11-16-23(26)17-12-13-18-24(19-20-25(27)28)29-21-22-14-9-8-10-15-22/h8-10,14-15,23-24,26H,2-7,11-13,16-21H2,1H3,(H,27,28)
InChIKeyYJDAMQNLMPKREK-UHFFFAOYSA-N
MW406.61 g/mol
LogP6.50
Rot. Bonds19

About 9-hydroxy-4-phenylmethoxyoctadecanoic acid

9-hydroxy-4-phenylmethoxyoctadecanoic acid (PubChem CID 101300091) has the molecular formula C25H42O4 and a molecular weight of 406.61 g/mol. Its IUPAC name is 9-hydroxy-4-phenylmethoxyoctadecanoic acid.

Molecular Properties

Compound Name9-hydroxy-4-phenylmethoxyoctadecanoic acid
PubChem CID101300091
Molecular FormulaC25H42O4
Molecular Weight406.61 g/mol
Exact Mass406.31
IUPAC Name9-hydroxy-4-phenylmethoxyoctadecanoic acid
SMILESCCCCCCCCCC(O)CCCCC(CCC(=O)O)OCc1ccccc1
InChIInChI=1S/C25H42O4/c1-2-3-4-5-6-7-11-16-23(26)17-12-13-18-24(19-20-25(27)28)29-21-22-14-9-8-10-15-22/h8-10,14-15,23-24,26H,2-7,11-13,16-21H2,1H3,(H,27,28)
InChIKeyYJDAMQNLMPKREK-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

5-hydroxy-12-phenylmethoxyoctadecanoic acid
CID 101300355
10-hydroxy-6-phenylmethoxyoctadecanoic acid
CID 101300161
14-hydroxy-5-phenylmethoxyoctadecanoic acid
CID 101300135
5-hydroxy-15-phenylmethoxyoctadecanoic acid
CID 101300457
16-hydroxy-4-phenylmethoxyoctadecanoic acid
CID 101300105
11-hydroxy-15-phenylmethoxyoctadecanoic acid
CID 101300469
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
barium(2+);bis(11-hydroxy-8-phenylmethoxyoctadecanoate)
CID 101300230
barium(2+);bis(5-hydroxy-14-phenylmethoxyoctadecanoate)
CID 101300422

Frequently Asked Questions

What is the IUPAC name of 9-hydroxy-4-phenylmethoxyoctadecanoic acid?
The IUPAC name of 9-hydroxy-4-phenylmethoxyoctadecanoic acid (CID 101300091) is 9-hydroxy-4-phenylmethoxyoctadecanoic acid.
What is the SMILES notation for 9-hydroxy-4-phenylmethoxyoctadecanoic acid?
The canonical SMILES for 9-hydroxy-4-phenylmethoxyoctadecanoic acid is CCCCCCCCCC(O)CCCCC(CCC(=O)O)OCc1ccccc1.
What is the InChIKey of 9-hydroxy-4-phenylmethoxyoctadecanoic acid?
The InChIKey is YJDAMQNLMPKREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O4/c1-2-3-4-5-6-7-11-16-23(26)17-12-13-18-24(19-20-25(27)28)29-21-22-14-9-8-10-15-22/h8-10,14-15,23-24,26H,2-7,11-13,16-21H2,1H3,(H,27,28).
What are the key properties of 9-hydroxy-4-phenylmethoxyoctadecanoic acid?
9-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 9-hydroxy-4-phenylmethoxyoctadecanoic acid is sourced from PubChem (CID 101300091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).