(2S)-2-phenylmethoxyicosan-1-ol

C27H48O2 — CID 168831191

IUPAC(2S)-2-phenylmethoxyicosan-1-ol
SMILESCCCCCCCCCCCCCCCCCC[C@@H](CO)OCc1ccccc1
InChIInChI=1S/C27H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-27(24-28)29-25-26-21-18-17-19-22-26/h17-19,21-22,27-28H,2-16,20,23-25H2,1H3/t27-/m0/s1
InChIKeyJILJCDNGIOQVSA-MHZLTWQESA-N
MW404.68 g/mol
LogP8.22
Rot. Bonds21

About (2S)-2-phenylmethoxyicosan-1-ol

(2S)-2-phenylmethoxyicosan-1-ol (PubChem CID 168831191) has the molecular formula C27H48O2 and a molecular weight of 404.68 g/mol. Its IUPAC name is (2S)-2-phenylmethoxyicosan-1-ol.

Molecular Properties

Compound Name(2S)-2-phenylmethoxyicosan-1-ol
PubChem CID168831191
Molecular FormulaC27H48O2
Molecular Weight404.68 g/mol
Exact Mass404.37
IUPAC Name(2S)-2-phenylmethoxyicosan-1-ol
SMILESCCCCCCCCCCCCCCCCCC[C@@H](CO)OCc1ccccc1
InChIInChI=1S/C27H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-27(24-28)29-25-26-21-18-17-19-22-26/h17-19,21-22,27-28H,2-16,20,23-25H2,1H3/t27-/m0/s1
InChIKeyJILJCDNGIOQVSA-MHZLTWQESA-N
XLogP8.22
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.68
LogP ≤ 58.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-phenylmethoxynonadecan-1-ol
CID 15735676
3-(2-phenylmethoxyhexadecoxy)propane-1,2-diol
CID 23238760
3-(2-phenylmethoxyoctadecoxy)propan-1-ol
CID 70438045
(E)-8-phenylmethoxyhexadec-2-en-1-ol
CID 68638312
(2S)-2-phenylmethoxyhenicosane-1,3-diol
CID 70526440
2-hydroxy-13-phenylmethoxyoctadecanoic acid
CID 101300383
2-hydroxy-12-phenylmethoxyoctadecanoic acid
CID 101300349
1-phenylmethoxydecan-1-ol
CID 152749890
(3R)-3-phenylmethoxyoctadecanal
CID 71606936
[(2R)-2-phenylmethoxyhenicosyl] dihydrogen phosphate
CID 175428247
9-hydroxy-4-phenylmethoxyoctadecanoic acid
CID 101300091
5-hydroxy-12-phenylmethoxyoctadecanoic acid
CID 101300355

Frequently Asked Questions

What is the IUPAC name of (2S)-2-phenylmethoxyicosan-1-ol?
The IUPAC name of (2S)-2-phenylmethoxyicosan-1-ol (CID 168831191) is (2S)-2-phenylmethoxyicosan-1-ol.
What is the SMILES notation for (2S)-2-phenylmethoxyicosan-1-ol?
The canonical SMILES for (2S)-2-phenylmethoxyicosan-1-ol is CCCCCCCCCCCCCCCCCC[C@@H](CO)OCc1ccccc1.
What is the InChIKey of (2S)-2-phenylmethoxyicosan-1-ol?
The InChIKey is JILJCDNGIOQVSA-MHZLTWQESA-N. The full InChI is InChI=1S/C27H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-27(24-28)29-25-26-21-18-17-19-22-26/h17-19,21-22,27-28H,2-16,20,23-25H2,1H3/t27-/m0/s1.
What are the key properties of (2S)-2-phenylmethoxyicosan-1-ol?
(2S)-2-phenylmethoxyicosan-1-ol has a molecular weight of 404.68 g/mol, XLogP of 8.22, 21 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-phenylmethoxyicosan-1-ol is sourced from PubChem (CID 168831191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).