2-methyltetracos-20-enenitrile

C25H47N — CID 175156352

IUPAC2-methyltetracos-20-enenitrile
SMILESCCCC=CCCCCCCCCCCCCCCCCCC(C)C#N
InChIInChI=1S/C25H47N/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25(2)24-26/h5-6,25H,3-4,7-23H2,1-2H3
InChIKeyNCERMABEZCYRSI-UHFFFAOYSA-N
MW361.66 g/mol
LogP9.13
Rot. Bonds20

About 2-methyltetracos-20-enenitrile

2-methyltetracos-20-enenitrile (PubChem CID 175156352) has the molecular formula C25H47N and a molecular weight of 361.66 g/mol. Its IUPAC name is 2-methyltetracos-20-enenitrile.

Molecular Properties

Compound Name2-methyltetracos-20-enenitrile
PubChem CID175156352
Molecular FormulaC25H47N
Molecular Weight361.66 g/mol
Exact Mass361.37
IUPAC Name2-methyltetracos-20-enenitrile
SMILESCCCC=CCCCCCCCCCCCCCCCCCC(C)C#N
InChIInChI=1S/C25H47N/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25(2)24-26/h5-6,25H,3-4,7-23H2,1-2H3
InChIKeyNCERMABEZCYRSI-UHFFFAOYSA-N
XLogP9.13
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.66
LogP ≤ 59.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-methylnon-6-enenitrile
CID 10773147
2-methylhexadec-15-enenitrile
CID 54387096
(E)-dodec-8-enenitrile
CID 101282237
dodec-8-ene-1,1-diol
CID 90860381
(E)-20-methyloctacos-4-ene
CID 173194294
tricosa-4,19-diene
CID 142680711
hexadeca-4,12-diene
CID 71384995
2-oct-2-enyldodecanenitrile
CID 54070716
2,6-dimethylheptanedinitrile
CID 15584321
2-propyldec-7-enenitrile
CID 123847297
(Z)-tridec-4-ene
CID 5362712
(Z)-tridec-6-ene;(Z)-undec-4-ene
CID 161365587

Frequently Asked Questions

What is the IUPAC name of 2-methyltetracos-20-enenitrile?
The IUPAC name of 2-methyltetracos-20-enenitrile (CID 175156352) is 2-methyltetracos-20-enenitrile.
What is the SMILES notation for 2-methyltetracos-20-enenitrile?
The canonical SMILES for 2-methyltetracos-20-enenitrile is CCCC=CCCCCCCCCCCCCCCCCCC(C)C#N.
What is the InChIKey of 2-methyltetracos-20-enenitrile?
The InChIKey is NCERMABEZCYRSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H47N/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25(2)24-26/h5-6,25H,3-4,7-23H2,1-2H3.
What are the key properties of 2-methyltetracos-20-enenitrile?
2-methyltetracos-20-enenitrile has a molecular weight of 361.66 g/mol, XLogP of 9.13, 20 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyltetracos-20-enenitrile is sourced from PubChem (CID 175156352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).