3-methyldecanenitrile

C11H21N — CID 3020614

IUPAC3-methyldecanenitrile
SMILESCCCCCCCC(C)CC#N
InChIInChI=1S/C11H21N/c1-3-4-5-6-7-8-11(2)9-10-12/h11H,3-9H2,1-2H3
InChIKeyMIKYASNSDCJESJ-UHFFFAOYSA-N
MW167.30 g/mol
LogP3.90
Rot. Bonds7

About 3-methyldecanenitrile

3-methyldecanenitrile (PubChem CID 3020614) has the molecular formula C11H21N and a molecular weight of 167.30 g/mol. Its IUPAC name is 3-methyldecanenitrile.

Molecular Properties

Compound Name3-methyldecanenitrile
PubChem CID3020614
Molecular FormulaC11H21N
Molecular Weight167.30 g/mol
Exact Mass167.17
IUPAC Name3-methyldecanenitrile
SMILESCCCCCCCC(C)CC#N
InChIInChI=1S/C11H21N/c1-3-4-5-6-7-8-11(2)9-10-12/h11H,3-9H2,1-2H3
InChIKeyMIKYASNSDCJESJ-UHFFFAOYSA-N
XLogP3.90
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.30
LogP ≤ 53.90
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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Frequently Asked Questions

What is the IUPAC name of 3-methyldecanenitrile?
The IUPAC name of 3-methyldecanenitrile (CID 3020614) is 3-methyldecanenitrile.
What is the SMILES notation for 3-methyldecanenitrile?
The canonical SMILES for 3-methyldecanenitrile is CCCCCCCC(C)CC#N.
What is the InChIKey of 3-methyldecanenitrile?
The InChIKey is MIKYASNSDCJESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N/c1-3-4-5-6-7-8-11(2)9-10-12/h11H,3-9H2,1-2H3.
What are the key properties of 3-methyldecanenitrile?
3-methyldecanenitrile has a molecular weight of 167.30 g/mol, XLogP of 3.90, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyldecanenitrile is sourced from PubChem (CID 3020614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).