3-octadec-1-enoxypropan-1-ol

C21H42O2 — CID 552588

IUPAC3-octadec-1-enoxypropan-1-ol
SMILESCCCCCCCCCCCCCCCCC=COCCCO
InChIInChI=1S/C21H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21-18-19-22/h17,20,22H,2-16,18-19,21H2,1H3
InChIKeyUSJCCZPQLVBUMZ-UHFFFAOYSA-N
MW326.56 g/mol
LogP6.77
Rot. Bonds19

About 3-octadec-1-enoxypropan-1-ol

3-octadec-1-enoxypropan-1-ol (PubChem CID 552588) has the molecular formula C21H42O2 and a molecular weight of 326.56 g/mol. Its IUPAC name is 3-octadec-1-enoxypropan-1-ol.

Molecular Properties

Compound Name3-octadec-1-enoxypropan-1-ol
PubChem CID552588
Molecular FormulaC21H42O2
Molecular Weight326.56 g/mol
Exact Mass326.32
IUPAC Name3-octadec-1-enoxypropan-1-ol
SMILESCCCCCCCCCCCCCCCCC=COCCCO
InChIInChI=1S/C21H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21-18-19-22/h17,20,22H,2-16,18-19,21H2,1H3
InChIKeyUSJCCZPQLVBUMZ-UHFFFAOYSA-N
XLogP6.77
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.56
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-butoxyheptadec-1-ene
CID 173032025
1-butoxynonadec-1-ene
CID 173032007
2-[2-[2-[2-[2-(2-oct-1-enoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 72996883
2-[2-[2-(2-octadec-1-enoxyethoxy)ethoxy]ethoxy]ethanol
CID 87285415
2-[2-[2-(2-hept-1-enoxyethoxy)ethoxy]ethoxy]ethanol
CID 86242770
1-ethoxytridec-1-ene
CID 173032013
1-ethoxyundec-1-ene
CID 71331710
1-octa-1,6-dienoxyoctane
CID 88510416
octadec-9-en-1-ol
CID 8927
henicos-10-en-1-ol
CID 86069169
(Z)-octadec-7-en-1-ol
CID 13338918
(E)-heptadec-7-en-1-ol
CID 19790013

Frequently Asked Questions

What is the IUPAC name of 3-octadec-1-enoxypropan-1-ol?
The IUPAC name of 3-octadec-1-enoxypropan-1-ol (CID 552588) is 3-octadec-1-enoxypropan-1-ol.
What is the SMILES notation for 3-octadec-1-enoxypropan-1-ol?
The canonical SMILES for 3-octadec-1-enoxypropan-1-ol is CCCCCCCCCCCCCCCCC=COCCCO.
What is the InChIKey of 3-octadec-1-enoxypropan-1-ol?
The InChIKey is USJCCZPQLVBUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21-18-19-22/h17,20,22H,2-16,18-19,21H2,1H3.
What are the key properties of 3-octadec-1-enoxypropan-1-ol?
3-octadec-1-enoxypropan-1-ol has a molecular weight of 326.56 g/mol, XLogP of 6.77, 19 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octadec-1-enoxypropan-1-ol is sourced from PubChem (CID 552588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).