21,27-dimethylnonacosanenitrile

C31H61N — CID 527379

IUPAC21,27-dimethylnonacosanenitrile
SMILESCCC(C)CCCCCC(C)CCCCCCCCCCCCCCCCCCCC#N
InChIInChI=1S/C31H61N/c1-4-30(2)26-23-21-24-28-31(3)27-22-19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-25-29-32/h30-31H,4-28H2,1-3H3
InChIKeyIQEUYWKAYHXKCX-UHFFFAOYSA-N
MW447.84 g/mol
LogP11.55
Rot. Bonds26

About 21,27-dimethylnonacosanenitrile

21,27-dimethylnonacosanenitrile (PubChem CID 527379) has the molecular formula C31H61N and a molecular weight of 447.84 g/mol. Its IUPAC name is 21,27-dimethylnonacosanenitrile.

Molecular Properties

Compound Name21,27-dimethylnonacosanenitrile
PubChem CID527379
Molecular FormulaC31H61N
Molecular Weight447.84 g/mol
Exact Mass447.48
IUPAC Name21,27-dimethylnonacosanenitrile
SMILESCCC(C)CCCCCC(C)CCCCCCCCCCCCCCCCCCCC#N
InChIInChI=1S/C31H61N/c1-4-30(2)26-23-21-24-28-31(3)27-22-19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-25-29-32/h30-31H,4-28H2,1-3H3
InChIKeyIQEUYWKAYHXKCX-UHFFFAOYSA-N
XLogP11.55
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds26
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.84
LogP ≤ 511.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

21-methylhentriacontanenitrile
CID 527382
21,25-dimethylhentriacontanenitrile
CID 527376
16-methyloctadec-2-yne
CID 166512411
3,17-dimethylhentriacontane
CID 6431060
2,11,23-trimethylpentacosane
CID 123728262
3,13-dimethyltritriacontane
CID 6431058
3,17-dimethylheptatriacontane
CID 6431061
3,13,19-trimethylheptatriacontane
CID 172565400
(3R,11S)-3,11-dimethyltricosane
CID 163011810
3,11-dimethylpentadecane
CID 58340720
3,14-dimethylhexacosane
CID 91515224
3,7,15-trimethylnonacosane
CID 6430417

Frequently Asked Questions

What is the IUPAC name of 21,27-dimethylnonacosanenitrile?
The IUPAC name of 21,27-dimethylnonacosanenitrile (CID 527379) is 21,27-dimethylnonacosanenitrile.
What is the SMILES notation for 21,27-dimethylnonacosanenitrile?
The canonical SMILES for 21,27-dimethylnonacosanenitrile is CCC(C)CCCCCC(C)CCCCCCCCCCCCCCCCCCCC#N.
What is the InChIKey of 21,27-dimethylnonacosanenitrile?
The InChIKey is IQEUYWKAYHXKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H61N/c1-4-30(2)26-23-21-24-28-31(3)27-22-19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-25-29-32/h30-31H,4-28H2,1-3H3.
What are the key properties of 21,27-dimethylnonacosanenitrile?
21,27-dimethylnonacosanenitrile has a molecular weight of 447.84 g/mol, XLogP of 11.55, 26 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 21,27-dimethylnonacosanenitrile is sourced from PubChem (CID 527379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).