1-octadecan-9-yloxyethanol

C20H42O2 — CID 167496272

IUPAC1-octadecan-9-yloxyethanol
SMILESCCCCCCCCCC(CCCCCCCC)OC(C)O
InChIInChI=1S/C20H42O2/c1-4-6-8-10-12-14-16-18-20(22-19(3)21)17-15-13-11-9-7-5-2/h19-21H,4-18H2,1-3H3
InChIKeyJOLPDYFTRJUCRP-UHFFFAOYSA-N
MW314.55 g/mol
LogP6.60
Rot. Bonds17

About 1-octadecan-9-yloxyethanol

1-octadecan-9-yloxyethanol (PubChem CID 167496272) has the molecular formula C20H42O2 and a molecular weight of 314.55 g/mol. Its IUPAC name is 1-octadecan-9-yloxyethanol.

Molecular Properties

Compound Name1-octadecan-9-yloxyethanol
PubChem CID167496272
Molecular FormulaC20H42O2
Molecular Weight314.55 g/mol
Exact Mass314.32
IUPAC Name1-octadecan-9-yloxyethanol
SMILESCCCCCCCCCC(CCCCCCCC)OC(C)O
InChIInChI=1S/C20H42O2/c1-4-6-8-10-12-14-16-18-20(22-19(3)21)17-15-13-11-9-7-5-2/h19-21H,4-18H2,1-3H3
InChIKeyJOLPDYFTRJUCRP-UHFFFAOYSA-N
XLogP6.60
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.55
LogP ≤ 56.60
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

16-tetratriacontan-16-yloxytetratriacontane
CID 91150918
6-tricosan-6-yloxytricosane
CID 57279617
tridecan-4-yloxymethanediol
CID 160683891
4-icosan-4-yloxyicosane
CID 87313284
4-hexadecan-5-yloxyhexadecane
CID 57069400
4-(2-hydroxynonan-4-yloxy)nonan-2-ol
CID 70302296
3-icosan-3-yloxyicosane
CID 22595200
3-pentadecan-3-yloxypentadecane
CID 57200588
2-(1-hydroxyhexadecan-2-yloxy)hexadecan-1-ol
CID 87617738
heptadecan-9-yloxytin(3+)
CID 23451604
3-(2-hydroxytetradecan-3-yloxy)tetradecan-2-ol
CID 141007473
17-but-3-en-2-yloxytetratriacontane
CID 123670931

Frequently Asked Questions

What is the IUPAC name of 1-octadecan-9-yloxyethanol?
The IUPAC name of 1-octadecan-9-yloxyethanol (CID 167496272) is 1-octadecan-9-yloxyethanol.
What is the SMILES notation for 1-octadecan-9-yloxyethanol?
The canonical SMILES for 1-octadecan-9-yloxyethanol is CCCCCCCCCC(CCCCCCCC)OC(C)O.
What is the InChIKey of 1-octadecan-9-yloxyethanol?
The InChIKey is JOLPDYFTRJUCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42O2/c1-4-6-8-10-12-14-16-18-20(22-19(3)21)17-15-13-11-9-7-5-2/h19-21H,4-18H2,1-3H3.
What are the key properties of 1-octadecan-9-yloxyethanol?
1-octadecan-9-yloxyethanol has a molecular weight of 314.55 g/mol, XLogP of 6.60, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octadecan-9-yloxyethanol is sourced from PubChem (CID 167496272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).