3-ethylhexanenitrile

C8H15N — CID 57041582

IUPAC3-ethylhexanenitrile
SMILESCCCC(CC)CC#N
InChIInChI=1S/C8H15N/c1-3-5-8(4-2)6-7-9/h8H,3-6H2,1-2H3
InChIKeyOQIGRYGTYBHVFI-UHFFFAOYSA-N
MW125.21 g/mol
LogP2.73
Rot. Bonds4

About 3-ethylhexanenitrile

3-ethylhexanenitrile (PubChem CID 57041582) has the molecular formula C8H15N and a molecular weight of 125.21 g/mol. Its IUPAC name is 3-ethylhexanenitrile.

Molecular Properties

Compound Name3-ethylhexanenitrile
PubChem CID57041582
Molecular FormulaC8H15N
Molecular Weight125.21 g/mol
Exact Mass125.12
IUPAC Name3-ethylhexanenitrile
SMILESCCCC(CC)CC#N
InChIInChI=1S/C8H15N/c1-3-5-8(4-2)6-7-9/h8H,3-6H2,1-2H3
InChIKeyOQIGRYGTYBHVFI-UHFFFAOYSA-N
XLogP2.73
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.21
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-ethylhexanenitrile?
The IUPAC name of 3-ethylhexanenitrile (CID 57041582) is 3-ethylhexanenitrile.
What is the SMILES notation for 3-ethylhexanenitrile?
The canonical SMILES for 3-ethylhexanenitrile is CCCC(CC)CC#N.
What is the InChIKey of 3-ethylhexanenitrile?
The InChIKey is OQIGRYGTYBHVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N/c1-3-5-8(4-2)6-7-9/h8H,3-6H2,1-2H3.
What are the key properties of 3-ethylhexanenitrile?
3-ethylhexanenitrile has a molecular weight of 125.21 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylhexanenitrile is sourced from PubChem (CID 57041582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).