3-dodecoxyprop-2-enenitrile

C15H27NO — CID 174674000

IUPAC3-dodecoxyprop-2-enenitrile
SMILESCCCCCCCCCCCCOC=CC#N
InChIInChI=1S/C15H27NO/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16/h12,15H,2-11,14H2,1H3
InChIKeyVZKYPTWSAKOHGV-UHFFFAOYSA-N
MW237.39 g/mol
LogP4.96
Rot. Bonds12

About 3-dodecoxyprop-2-enenitrile

3-dodecoxyprop-2-enenitrile (PubChem CID 174674000) has the molecular formula C15H27NO and a molecular weight of 237.39 g/mol. Its IUPAC name is 3-dodecoxyprop-2-enenitrile.

Molecular Properties

Compound Name3-dodecoxyprop-2-enenitrile
PubChem CID174674000
Molecular FormulaC15H27NO
Molecular Weight237.39 g/mol
Exact Mass237.21
IUPAC Name3-dodecoxyprop-2-enenitrile
SMILESCCCCCCCCCCCCOC=CC#N
InChIInChI=1S/C15H27NO/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16/h12,15H,2-11,14H2,1H3
InChIKeyVZKYPTWSAKOHGV-UHFFFAOYSA-N
XLogP4.96
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.39
LogP ≤ 54.96
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-octadecoxyprop-2-enenitrile
CID 174717457
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-dodecoxyprop-2-enenitrile?
The IUPAC name of 3-dodecoxyprop-2-enenitrile (CID 174674000) is 3-dodecoxyprop-2-enenitrile.
What is the SMILES notation for 3-dodecoxyprop-2-enenitrile?
The canonical SMILES for 3-dodecoxyprop-2-enenitrile is CCCCCCCCCCCCOC=CC#N.
What is the InChIKey of 3-dodecoxyprop-2-enenitrile?
The InChIKey is VZKYPTWSAKOHGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16/h12,15H,2-11,14H2,1H3.
What are the key properties of 3-dodecoxyprop-2-enenitrile?
3-dodecoxyprop-2-enenitrile has a molecular weight of 237.39 g/mol, XLogP of 4.96, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dodecoxyprop-2-enenitrile is sourced from PubChem (CID 174674000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).