(2Z)-3-ethyl-4-methylpenta-2,4-dienenitrile

C8H11N — CID 12691052

IUPAC(2Z)-3-ethyl-4-methylpenta-2,4-dienenitrile
SMILESC=C(C)/C(=C\C#N)CC
InChIInChI=1S/C8H11N/c1-4-8(5-6-9)7(2)3/h5H,2,4H2,1,3H3/b8-5-
InChIKeyPLFPUBJJXOVVTG-YVMONPNESA-N
MW121.18 g/mol
LogP2.42
Rot. Bonds2

About (2Z)-3-ethyl-4-methylpenta-2,4-dienenitrile

(2Z)-3-ethyl-4-methylpenta-2,4-dienenitrile (PubChem CID 12691052) has the molecular formula C8H11N and a molecular weight of 121.18 g/mol. Its IUPAC name is (2Z)-3-ethyl-4-methylpenta-2,4-dienenitrile.

Molecular Properties

Compound Name(2Z)-3-ethyl-4-methylpenta-2,4-dienenitrile
PubChem CID12691052
Molecular FormulaC8H11N
Molecular Weight121.18 g/mol
Exact Mass121.09
IUPAC Name(2Z)-3-ethyl-4-methylpenta-2,4-dienenitrile
SMILESC=C(C)/C(=C\C#N)CC
InChIInChI=1S/C8H11N/c1-4-8(5-6-9)7(2)3/h5H,2,4H2,1,3H3/b8-5-
InChIKeyPLFPUBJJXOVVTG-YVMONPNESA-N
XLogP2.42
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.18
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Neral nitrile
CID 1551245
Geranonitrile
CID 1551246
Geranyl nitrile
CID 21768
3,7-Dimethyl-2,6-nonadienenitrile
CID 112446
2,5-Dimethyl-7,7,8,8-tetracyanoquinodimethane
CID 616047
3,7-Nonadienenitrile, 4,8-dimethyl-
CID 111177
(2E,4E,6E,9E)-trideca-2,4,6,9-tetraenenitrile
CID 57391169
6-Methylhept-5-enenitrile
CID 71374468
3-(Cyclopent-1-en-1-yl)prop-2-enenitrile
CID 135001707
3,7-Dimethyl-2,6-nonadienenitrile, (2E,6E)-
CID 6389904
4,8-Dimethylnona-3,7-dienenitrile
CID 6437614
(Z)-2-ethylhex-2-enenitrile
CID 117853578

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-ethyl-4-methylpenta-2,4-dienenitrile?
The IUPAC name of (2Z)-3-ethyl-4-methylpenta-2,4-dienenitrile (CID 12691052) is (2Z)-3-ethyl-4-methylpenta-2,4-dienenitrile.
What is the SMILES notation for (2Z)-3-ethyl-4-methylpenta-2,4-dienenitrile?
The canonical SMILES for (2Z)-3-ethyl-4-methylpenta-2,4-dienenitrile is C=C(C)/C(=C\C#N)CC.
What is the InChIKey of (2Z)-3-ethyl-4-methylpenta-2,4-dienenitrile?
The InChIKey is PLFPUBJJXOVVTG-YVMONPNESA-N. The full InChI is InChI=1S/C8H11N/c1-4-8(5-6-9)7(2)3/h5H,2,4H2,1,3H3/b8-5-.
What are the key properties of (2Z)-3-ethyl-4-methylpenta-2,4-dienenitrile?
(2Z)-3-ethyl-4-methylpenta-2,4-dienenitrile has a molecular weight of 121.18 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-ethyl-4-methylpenta-2,4-dienenitrile is sourced from PubChem (CID 12691052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).