3-octadecoxyprop-2-enenitrile

C21H39NO — CID 174717457

IUPAC3-octadecoxyprop-2-enenitrile
SMILESCCCCCCCCCCCCCCCCCCOC=CC#N
InChIInChI=1S/C21H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21-18-19-22/h18,21H,2-17,20H2,1H3
InChIKeyBPWVQGDHSYUCOI-UHFFFAOYSA-N
MW321.55 g/mol
LogP7.30
Rot. Bonds18

About 3-octadecoxyprop-2-enenitrile

3-octadecoxyprop-2-enenitrile (PubChem CID 174717457) has the molecular formula C21H39NO and a molecular weight of 321.55 g/mol. Its IUPAC name is 3-octadecoxyprop-2-enenitrile.

Molecular Properties

Compound Name3-octadecoxyprop-2-enenitrile
PubChem CID174717457
Molecular FormulaC21H39NO
Molecular Weight321.55 g/mol
Exact Mass321.30
IUPAC Name3-octadecoxyprop-2-enenitrile
SMILESCCCCCCCCCCCCCCCCCCOC=CC#N
InChIInChI=1S/C21H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21-18-19-22/h18,21H,2-17,20H2,1H3
InChIKeyBPWVQGDHSYUCOI-UHFFFAOYSA-N
XLogP7.30
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.55
LogP ≤ 57.30
H-Bond Donors ≤ 50
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'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

3-dodecoxyprop-2-enenitrile
CID 174674000
1-prop-1-enoxydecane
CID 54116737
1-[(E)-but-1-enoxy]heptane
CID 5366295
nonyl 3-cyanoprop-2-enoate
CID 87530180
2-pentoxyethenol
CID 173159715
(E)-undec-2-enenitrile
CID 6538104
1-hexoxyocta-1,3-diene
CID 149151620
1-ethenoxytriacontane
CID 14647805
hexacosyl formate
CID 87446465
dodecylmercury;hydrate
CID 78070234
1-butoxyheptadec-1-ene
CID 173032025
1-butoxynonadec-1-ene
CID 173032007

Frequently Asked Questions

What is the IUPAC name of 3-octadecoxyprop-2-enenitrile?
The IUPAC name of 3-octadecoxyprop-2-enenitrile (CID 174717457) is 3-octadecoxyprop-2-enenitrile.
What is the SMILES notation for 3-octadecoxyprop-2-enenitrile?
The canonical SMILES for 3-octadecoxyprop-2-enenitrile is CCCCCCCCCCCCCCCCCCOC=CC#N.
What is the InChIKey of 3-octadecoxyprop-2-enenitrile?
The InChIKey is BPWVQGDHSYUCOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21-18-19-22/h18,21H,2-17,20H2,1H3.
What are the key properties of 3-octadecoxyprop-2-enenitrile?
3-octadecoxyprop-2-enenitrile has a molecular weight of 321.55 g/mol, XLogP of 7.30, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octadecoxyprop-2-enenitrile is sourced from PubChem (CID 174717457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).