acetonitrile;hex-1-ene

C8H15N — CID 18663777

IUPACacetonitrile;hex-1-ene
SMILESC=CCCCC.CC#N
InChIInChI=1S/C6H12.C2H3N/c1-3-5-6-4-2;1-2-3/h3H,1,4-6H2,2H3;1H3
InChIKeyNKJZLHASLAKKBD-UHFFFAOYSA-N
MW125.21 g/mol
LogP2.89
Rot. Bonds3

About acetonitrile;hex-1-ene

acetonitrile;hex-1-ene (PubChem CID 18663777) has the molecular formula C8H15N and a molecular weight of 125.21 g/mol. Its IUPAC name is acetonitrile;hex-1-ene.

Molecular Properties

Compound Nameacetonitrile;hex-1-ene
PubChem CID18663777
Molecular FormulaC8H15N
Molecular Weight125.21 g/mol
Exact Mass125.12
IUPAC Nameacetonitrile;hex-1-ene
SMILESC=CCCCC.CC#N
InChIInChI=1S/C6H12.C2H3N/c1-3-5-6-4-2;1-2-3/h3H,1,4-6H2,2H3;1H3
InChIKeyNKJZLHASLAKKBD-UHFFFAOYSA-N
XLogP2.89
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.21
LogP ≤ 52.89
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

hex-1-ene;zinc
CID 174554611
hex-1-ene;zirconium(4+);dichloride
CID 157382882
but-1-ene;tetrakis(hex-1-ene)
CID 22000755
but-1-ene;hexakis(hex-1-ene)
CID 161273113
hex-1-ene;oct-1-ene;pent-1-ene
CID 174703469
(Z)-dec-5-ene;hex-1-ene
CID 141304086
benzene;buta-1,3-diene;hex-1-ene
CID 159461110
ethanamine;hex-1-ene;hydrochloride
CID 160582702
but-1-ene;hex-1-ene;prop-1-ene
CID 86759030
dec-1-ene;dodec-1-ene;tetradec-1-ene
CID 159177706
non-1-ene
CID 141296734
hexane;octadec-1-ene
CID 175577514

Frequently Asked Questions

What is the IUPAC name of acetonitrile;hex-1-ene?
The IUPAC name of acetonitrile;hex-1-ene (CID 18663777) is acetonitrile;hex-1-ene.
What is the SMILES notation for acetonitrile;hex-1-ene?
The canonical SMILES for acetonitrile;hex-1-ene is C=CCCCC.CC#N.
What is the InChIKey of acetonitrile;hex-1-ene?
The InChIKey is NKJZLHASLAKKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12.C2H3N/c1-3-5-6-4-2;1-2-3/h3H,1,4-6H2,2H3;1H3.
What are the key properties of acetonitrile;hex-1-ene?
acetonitrile;hex-1-ene has a molecular weight of 125.21 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;hex-1-ene is sourced from PubChem (CID 18663777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).