3-methyl-18-phenylmethoxyoctadec-1-en-3-ol

C26H44O2 — CID 15606204

IUPAC3-methyl-18-phenylmethoxyoctadec-1-en-3-ol
SMILESC=CC(C)(O)CCCCCCCCCCCCCCCOCc1ccccc1
InChIInChI=1S/C26H44O2/c1-3-26(2,27)22-18-13-11-9-7-5-4-6-8-10-12-14-19-23-28-24-25-20-16-15-17-21-25/h3,15-17,20-21,27H,1,4-14,18-19,22-24H2,2H3
InChIKeyXOZSTGUQTCEINN-UHFFFAOYSA-N
MW388.64 g/mol
LogP7.60
Rot. Bonds19

About 3-methyl-18-phenylmethoxyoctadec-1-en-3-ol

3-methyl-18-phenylmethoxyoctadec-1-en-3-ol (PubChem CID 15606204) has the molecular formula C26H44O2 and a molecular weight of 388.64 g/mol. Its IUPAC name is 3-methyl-18-phenylmethoxyoctadec-1-en-3-ol.

Molecular Properties

Compound Name3-methyl-18-phenylmethoxyoctadec-1-en-3-ol
PubChem CID15606204
Molecular FormulaC26H44O2
Molecular Weight388.64 g/mol
Exact Mass388.33
IUPAC Name3-methyl-18-phenylmethoxyoctadec-1-en-3-ol
SMILESC=CC(C)(O)CCCCCCCCCCCCCCCOCc1ccccc1
InChIInChI=1S/C26H44O2/c1-3-26(2,27)22-18-13-11-9-7-5-4-6-8-10-12-14-19-23-28-24-25-20-16-15-17-21-25/h3,15-17,20-21,27H,1,4-14,18-19,22-24H2,2H3
InChIKeyXOZSTGUQTCEINN-UHFFFAOYSA-N
XLogP7.60
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.64
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-methyl-6-phenylmethoxyhexan-2-ol
CID 130681536
5-[2-(5-phenylmethoxypentoxy)ethoxy]pentoxymethylbenzene
CID 135358353
tert-butyl 10-phenylmethoxy-3-(7-phenylmethoxyheptyl)dec-2-enoate
CID 177188889
7-(2-methylprop-2-enoxy)heptoxymethylbenzene
CID 19780192
8-methylnon-8-enoxymethylbenzene
CID 10776845
(2S)-3,3-dimethyl-2-(3-phenylmethoxypropyl)pent-4-enoic acid
CID 101237570
5-(5-phenylmethoxypentoxy)pentan-1-ol
CID 155584786
20-phenylmethoxyicos-10-enoxymethylbenzene
CID 54404919
azane;hexoxymethylbenzene
CID 174805489
dioctyl 2-methyl-2-(8-phenylmethoxyoctyl)propanedioate
CID 170432857
formaldehyde;octoxymethylbenzene;tungsten
CID 173433681
4-phenylmethoxybutyl 2,2-dimethylpropanoate
CID 56837525

Frequently Asked Questions

What is the IUPAC name of 3-methyl-18-phenylmethoxyoctadec-1-en-3-ol?
The IUPAC name of 3-methyl-18-phenylmethoxyoctadec-1-en-3-ol (CID 15606204) is 3-methyl-18-phenylmethoxyoctadec-1-en-3-ol.
What is the SMILES notation for 3-methyl-18-phenylmethoxyoctadec-1-en-3-ol?
The canonical SMILES for 3-methyl-18-phenylmethoxyoctadec-1-en-3-ol is C=CC(C)(O)CCCCCCCCCCCCCCCOCc1ccccc1.
What is the InChIKey of 3-methyl-18-phenylmethoxyoctadec-1-en-3-ol?
The InChIKey is XOZSTGUQTCEINN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44O2/c1-3-26(2,27)22-18-13-11-9-7-5-4-6-8-10-12-14-19-23-28-24-25-20-16-15-17-21-25/h3,15-17,20-21,27H,1,4-14,18-19,22-24H2,2H3.
What are the key properties of 3-methyl-18-phenylmethoxyoctadec-1-en-3-ol?
3-methyl-18-phenylmethoxyoctadec-1-en-3-ol has a molecular weight of 388.64 g/mol, XLogP of 7.60, 19 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-18-phenylmethoxyoctadec-1-en-3-ol is sourced from PubChem (CID 15606204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).