18-methylnonadec-2-enenitrile

C20H37N — CID 90170029

IUPAC18-methylnonadec-2-enenitrile
SMILESCC(C)CCCCCCCCCCCCCCC=CC#N
InChIInChI=1S/C20H37N/c1-20(2)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21/h15,17,20H,3-14,16,18H2,1-2H3
InChIKeyOCGDJDCJBANGBB-UHFFFAOYSA-N
MW291.52 g/mol
LogP7.18
Rot. Bonds15

About 18-methylnonadec-2-enenitrile

18-methylnonadec-2-enenitrile (PubChem CID 90170029) has the molecular formula C20H37N and a molecular weight of 291.52 g/mol. Its IUPAC name is 18-methylnonadec-2-enenitrile.

Molecular Properties

Compound Name18-methylnonadec-2-enenitrile
PubChem CID90170029
Molecular FormulaC20H37N
Molecular Weight291.52 g/mol
Exact Mass291.29
IUPAC Name18-methylnonadec-2-enenitrile
SMILESCC(C)CCCCCCCCCCCCCCC=CC#N
InChIInChI=1S/C20H37N/c1-20(2)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21/h15,17,20H,3-14,16,18H2,1-2H3
InChIKeyOCGDJDCJBANGBB-UHFFFAOYSA-N
XLogP7.18
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.52
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

(E)-2,15-dimethylhexadec-8-ene
CID 176630932
(Z)-2,15-dimethylhexadec-8-ene
CID 176630952
(Z)-12-methyltridec-3-enenitrile
CID 139591506
(Z)-2,16-dimethylheptadec-6-ene
CID 176630987
(E)-2,16-dimethylheptadec-6-ene
CID 176630989
(Z)-2,11-dimethyldodec-6-ene;(E)-2,11-dimethyldodec-6-ene;(Z)-2,14-dimethylpentadec-6-ene;(E)-2,14-dimethylpentadec-6-ene
CID 161032897
(E)-2,13-dimethyltetradec-7-ene
CID 176630990
(E)-undec-2-enenitrile
CID 6538104
(E)-2,12-dimethyltridec-6-ene
CID 176630963
(2E,11E)-tetradeca-2,11-dienenitrile
CID 129206569
(2E,12E)-pentadeca-2,12-dienenitrile
CID 129206636
(2E,9E)-dodeca-2,9-dienenitrile
CID 129206615

Frequently Asked Questions

What is the IUPAC name of 18-methylnonadec-2-enenitrile?
The IUPAC name of 18-methylnonadec-2-enenitrile (CID 90170029) is 18-methylnonadec-2-enenitrile.
What is the SMILES notation for 18-methylnonadec-2-enenitrile?
The canonical SMILES for 18-methylnonadec-2-enenitrile is CC(C)CCCCCCCCCCCCCCC=CC#N.
What is the InChIKey of 18-methylnonadec-2-enenitrile?
The InChIKey is OCGDJDCJBANGBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N/c1-20(2)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21/h15,17,20H,3-14,16,18H2,1-2H3.
What are the key properties of 18-methylnonadec-2-enenitrile?
18-methylnonadec-2-enenitrile has a molecular weight of 291.52 g/mol, XLogP of 7.18, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 18-methylnonadec-2-enenitrile is sourced from PubChem (CID 90170029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).