9-hydroxy-18-phenylmethoxyoctadecanoic acid

C25H42O4 — CID 101300567

IUPAC9-hydroxy-18-phenylmethoxyoctadecanoic acid
SMILESO=C(O)CCCCCCCC(O)CCCCCCCCCOCc1ccccc1
InChIInChI=1S/C25H42O4/c26-24(19-13-6-4-7-14-20-25(27)28)18-12-5-2-1-3-8-15-21-29-22-23-16-10-9-11-17-23/h9-11,16-17,24,26H,1-8,12-15,18-22H2,(H,27,28)
InChIKeyKMTQOLDTNLAWCE-UHFFFAOYSA-N
MW406.61 g/mol
LogP6.50
Rot. Bonds20

About 9-hydroxy-18-phenylmethoxyoctadecanoic acid

9-hydroxy-18-phenylmethoxyoctadecanoic acid (PubChem CID 101300567) has the molecular formula C25H42O4 and a molecular weight of 406.61 g/mol. Its IUPAC name is 9-hydroxy-18-phenylmethoxyoctadecanoic acid.

Molecular Properties

Compound Name9-hydroxy-18-phenylmethoxyoctadecanoic acid
PubChem CID101300567
Molecular FormulaC25H42O4
Molecular Weight406.61 g/mol
Exact Mass406.31
IUPAC Name9-hydroxy-18-phenylmethoxyoctadecanoic acid
SMILESO=C(O)CCCCCCCC(O)CCCCCCCCCOCc1ccccc1
InChIInChI=1S/C25H42O4/c26-24(19-13-6-4-7-14-20-25(27)28)18-12-5-2-1-3-8-15-21-29-22-23-16-10-9-11-17-23/h9-11,16-17,24,26H,1-8,12-15,18-22H2,(H,27,28)
InChIKeyKMTQOLDTNLAWCE-UHFFFAOYSA-N
XLogP6.50
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds20
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

1,13-bis(phenylmethoxy)tridecan-7-ol
CID 153372660
(5S)-11-phenylmethoxyundecan-5-ol
CID 25187883
(2S)-15-phenylmethoxypentadecane-1,2-diol
CID 101081021
4-hydroxy-6-phenylmethoxyhexanoic acid
CID 130913832
2-(3-phenylmethoxypropylamino)nonanedioic acid
CID 20563086
2-hydroxy-18-phenylmethoxyoctadecanoic acid
CID 101300553
4-(2-phenylmethoxyethoxy)butanoic acid
CID 155072083
8-[2-(7-carboxyheptoxy)-3-[2-[2-[2-(2-phenylmethoxyethylperoxy)ethylperoxy]ethylperoxy]ethoxy]propoxy]octanoic acid
CID 169059619
11-hydroxy-15-phenylmethoxyoctadecanoic acid
CID 101300469
10-hydroxy-6-phenylmethoxyoctadecanoic acid
CID 101300161
(2S)-5-phenylmethoxypentane-1,2-diol
CID 11106627
(2R)-6-phenylmethoxyhexan-2-ol
CID 50901799

Frequently Asked Questions

What is the IUPAC name of 9-hydroxy-18-phenylmethoxyoctadecanoic acid?
The IUPAC name of 9-hydroxy-18-phenylmethoxyoctadecanoic acid (CID 101300567) is 9-hydroxy-18-phenylmethoxyoctadecanoic acid.
What is the SMILES notation for 9-hydroxy-18-phenylmethoxyoctadecanoic acid?
The canonical SMILES for 9-hydroxy-18-phenylmethoxyoctadecanoic acid is O=C(O)CCCCCCCC(O)CCCCCCCCCOCc1ccccc1.
What is the InChIKey of 9-hydroxy-18-phenylmethoxyoctadecanoic acid?
The InChIKey is KMTQOLDTNLAWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O4/c26-24(19-13-6-4-7-14-20-25(27)28)18-12-5-2-1-3-8-15-21-29-22-23-16-10-9-11-17-23/h9-11,16-17,24,26H,1-8,12-15,18-22H2,(H,27,28).
What are the key properties of 9-hydroxy-18-phenylmethoxyoctadecanoic acid?
9-hydroxy-18-phenylmethoxyoctadecanoic acid has a molecular weight of 406.61 g/mol, XLogP of 6.50, 20 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hydroxy-18-phenylmethoxyoctadecanoic acid is sourced from PubChem (CID 101300567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).