1-octadecoxy-1-phenylethanol

C26H46O2 — CID 175437177

IUPAC1-octadecoxy-1-phenylethanol
SMILESCCCCCCCCCCCCCCCCCCOC(C)(O)c1ccccc1
InChIInChI=1S/C26H46O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-28-26(2,27)25-22-19-18-20-23-25/h18-20,22-23,27H,3-17,21,24H2,1-2H3
InChIKeyXRKHSCAGULIXFP-UHFFFAOYSA-N
MW390.65 g/mol
LogP8.13
Rot. Bonds19

About 1-octadecoxy-1-phenylethanol

1-octadecoxy-1-phenylethanol (PubChem CID 175437177) has the molecular formula C26H46O2 and a molecular weight of 390.65 g/mol. Its IUPAC name is 1-octadecoxy-1-phenylethanol.

Molecular Properties

Compound Name1-octadecoxy-1-phenylethanol
PubChem CID175437177
Molecular FormulaC26H46O2
Molecular Weight390.65 g/mol
Exact Mass390.35
IUPAC Name1-octadecoxy-1-phenylethanol
SMILESCCCCCCCCCCCCCCCCCCOC(C)(O)c1ccccc1
InChIInChI=1S/C26H46O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-28-26(2,27)25-22-19-18-20-23-25/h18-20,22-23,27H,3-17,21,24H2,1-2H3
InChIKeyXRKHSCAGULIXFP-UHFFFAOYSA-N
XLogP8.13
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.65
LogP ≤ 58.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

pentoxy(diphenyl)methanol;phosphane
CID 175176254
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CID 10105542
bis[(Z)-octadec-9-enoxy]-phenylmethanol
CID 87219212
1,1,2,2-tetrahexoxyethylbenzene
CID 3939023
tert-butylbenzene;hexane
CID 175254424
(5-heptoxy-2-methylpentan-2-yl)benzene
CID 143912410
hexyl 2-hydroxy-4,4-dimethyl-2-phenylpentanoate
CID 141071609
1-[dodecoxy-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene
CID 101094688
5-phenyltetradecan-5-ol
CID 175223116
5-phenylundecan-5-ol
CID 175525363
2-phenyldecan-2-amine
CID 63408050
1-heptoxy-4-[(4-heptoxyphenyl)-diphenylmethyl]benzene
CID 118498507

Frequently Asked Questions

What is the IUPAC name of 1-octadecoxy-1-phenylethanol?
The IUPAC name of 1-octadecoxy-1-phenylethanol (CID 175437177) is 1-octadecoxy-1-phenylethanol.
What is the SMILES notation for 1-octadecoxy-1-phenylethanol?
The canonical SMILES for 1-octadecoxy-1-phenylethanol is CCCCCCCCCCCCCCCCCCOC(C)(O)c1ccccc1.
What is the InChIKey of 1-octadecoxy-1-phenylethanol?
The InChIKey is XRKHSCAGULIXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-28-26(2,27)25-22-19-18-20-23-25/h18-20,22-23,27H,3-17,21,24H2,1-2H3.
What are the key properties of 1-octadecoxy-1-phenylethanol?
1-octadecoxy-1-phenylethanol has a molecular weight of 390.65 g/mol, XLogP of 8.13, 19 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octadecoxy-1-phenylethanol is sourced from PubChem (CID 175437177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).