2-methylicos-2-enenitrile

C21H39N — CID 175504471

IUPAC2-methylicos-2-enenitrile
SMILESCCCCCCCCCCCCCCCCCC=C(C)C#N
InChIInChI=1S/C21H39N/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(2)20-22/h19H,3-18H2,1-2H3
InChIKeyGSCWXUGANRAERZ-UHFFFAOYSA-N
MW305.55 g/mol
LogP7.72
Rot. Bonds16

About 2-methylicos-2-enenitrile

2-methylicos-2-enenitrile (PubChem CID 175504471) has the molecular formula C21H39N and a molecular weight of 305.55 g/mol. Its IUPAC name is 2-methylicos-2-enenitrile.

Molecular Properties

Compound Name2-methylicos-2-enenitrile
PubChem CID175504471
Molecular FormulaC21H39N
Molecular Weight305.55 g/mol
Exact Mass305.31
IUPAC Name2-methylicos-2-enenitrile
SMILESCCCCCCCCCCCCCCCCCC=C(C)C#N
InChIInChI=1S/C21H39N/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(2)20-22/h19H,3-18H2,1-2H3
InChIKeyGSCWXUGANRAERZ-UHFFFAOYSA-N
XLogP7.72
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.55
LogP ≤ 57.72
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

2,8-dimethylnona-2,7-dienenitrile
CID 162785101
(Z)-2-fluoronon-2-enenitrile
CID 11400896
(E)-5-hydroxy-2-methylpent-2-enenitrile
CID 14266437
(Z)-2-methylpent-2-enenitrile
CID 5352199
(E)-1-bromo-3-methyldec-3-en-1-yne
CID 10443782
(Z)-2-trimethylsilylnon-2-enenitrile
CID 12848321
2-methylhenicos-2-ene;dihydrobromide
CID 175068359
(E)-2-iodonon-2-ene
CID 10444893
(Z)-3-methylheptadec-3-ene
CID 159647191
(Z)-3-methylpentadec-3-ene
CID 14954714
3-methylicos-3-ene
CID 91445266
3-methyloctadec-3-ene
CID 91073568

Frequently Asked Questions

What is the IUPAC name of 2-methylicos-2-enenitrile?
The IUPAC name of 2-methylicos-2-enenitrile (CID 175504471) is 2-methylicos-2-enenitrile.
What is the SMILES notation for 2-methylicos-2-enenitrile?
The canonical SMILES for 2-methylicos-2-enenitrile is CCCCCCCCCCCCCCCCCC=C(C)C#N.
What is the InChIKey of 2-methylicos-2-enenitrile?
The InChIKey is GSCWXUGANRAERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(2)20-22/h19H,3-18H2,1-2H3.
What are the key properties of 2-methylicos-2-enenitrile?
2-methylicos-2-enenitrile has a molecular weight of 305.55 g/mol, XLogP of 7.72, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylicos-2-enenitrile is sourced from PubChem (CID 175504471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).