2-hydroxy-12-phenylmethoxyoctadecanoic acid

C25H42O4 — CID 101300349

IUPAC2-hydroxy-12-phenylmethoxyoctadecanoic acid
SMILESCCCCCCC(CCCCCCCCCC(O)C(=O)O)OCc1ccccc1
InChIInChI=1S/C25H42O4/c1-2-3-4-13-18-23(29-21-22-16-11-10-12-17-22)19-14-8-6-5-7-9-15-20-24(26)25(27)28/h10-12,16-17,23-24,26H,2-9,13-15,18-21H2,1H3,(H,27,28)
InChIKeyNTNNWZUCCZTSTH-UHFFFAOYSA-N
MW406.61 g/mol
LogP6.50
Rot. Bonds19

About 2-hydroxy-12-phenylmethoxyoctadecanoic acid

2-hydroxy-12-phenylmethoxyoctadecanoic acid (PubChem CID 101300349) has the molecular formula C25H42O4 and a molecular weight of 406.61 g/mol. Its IUPAC name is 2-hydroxy-12-phenylmethoxyoctadecanoic acid.

Molecular Properties

Compound Name2-hydroxy-12-phenylmethoxyoctadecanoic acid
PubChem CID101300349
Molecular FormulaC25H42O4
Molecular Weight406.61 g/mol
Exact Mass406.31
IUPAC Name2-hydroxy-12-phenylmethoxyoctadecanoic acid
SMILESCCCCCCC(CCCCCCCCCC(O)C(=O)O)OCc1ccccc1
InChIInChI=1S/C25H42O4/c1-2-3-4-13-18-23(29-21-22-16-11-10-12-17-22)19-14-8-6-5-7-9-15-20-24(26)25(27)28/h10-12,16-17,23-24,26H,2-9,13-15,18-21H2,1H3,(H,27,28)
InChIKeyNTNNWZUCCZTSTH-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

2-hydroxy-13-phenylmethoxyoctadecanoic acid
CID 101300383
2-hydroxy-15-phenylmethoxyoctadecanoic acid
CID 101300451
2-hydroxy-16-phenylmethoxyoctadecanoic acid
CID 101300485
9-hydroxy-4-phenylmethoxyoctadecanoic acid
CID 101300091
5-hydroxy-12-phenylmethoxyoctadecanoic acid
CID 101300355
4-phenylmethoxynonadecan-1-ol
CID 15735676
10-hydroxy-6-phenylmethoxyoctadecanoic acid
CID 101300161
(2S)-2-phenylmethoxyicosan-1-ol
CID 168831191
barium(2+);bis(3-hydroxy-10-phenylmethoxyoctadecanoate)
CID 101300282
14-hydroxy-5-phenylmethoxyoctadecanoic acid
CID 101300135
barium(2+);bis(13-hydroxy-6-phenylmethoxyoctadecanoate)
CID 101300166
barium(2+);bis(8-hydroxy-4-phenylmethoxyoctadecanoate)
CID 101300088

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-12-phenylmethoxyoctadecanoic acid?
The IUPAC name of 2-hydroxy-12-phenylmethoxyoctadecanoic acid (CID 101300349) is 2-hydroxy-12-phenylmethoxyoctadecanoic acid.
What is the SMILES notation for 2-hydroxy-12-phenylmethoxyoctadecanoic acid?
The canonical SMILES for 2-hydroxy-12-phenylmethoxyoctadecanoic acid is CCCCCCC(CCCCCCCCCC(O)C(=O)O)OCc1ccccc1.
What is the InChIKey of 2-hydroxy-12-phenylmethoxyoctadecanoic acid?
The InChIKey is NTNNWZUCCZTSTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O4/c1-2-3-4-13-18-23(29-21-22-16-11-10-12-17-22)19-14-8-6-5-7-9-15-20-24(26)25(27)28/h10-12,16-17,23-24,26H,2-9,13-15,18-21H2,1H3,(H,27,28).
What are the key properties of 2-hydroxy-12-phenylmethoxyoctadecanoic acid?
2-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 2-hydroxy-12-phenylmethoxyoctadecanoic acid is sourced from PubChem (CID 101300349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).