(Z,2Z)-2-butan-2-ylidene-4-methyloct-3-enenitrile

C13H21N — CID 138643821

IUPAC(Z,2Z)-2-butan-2-ylidene-4-methyloct-3-enenitrile
SMILESCCCC/C(C)=C\C(C#N)=C(/C)CC
InChIInChI=1S/C13H21N/c1-5-7-8-11(3)9-13(10-14)12(4)6-2/h9H,5-8H2,1-4H3/b11-9-,13-12-
InChIKeyZVXRJMORQURICK-KBMMCUQCSA-N
MW191.32 g/mol
LogP4.37
Rot. Bonds5

About (Z,2Z)-2-butan-2-ylidene-4-methyloct-3-enenitrile

(Z,2Z)-2-butan-2-ylidene-4-methyloct-3-enenitrile (PubChem CID 138643821) has the molecular formula C13H21N and a molecular weight of 191.32 g/mol. Its IUPAC name is (Z,2Z)-2-butan-2-ylidene-4-methyloct-3-enenitrile.

Molecular Properties

Compound Name(Z,2Z)-2-butan-2-ylidene-4-methyloct-3-enenitrile
PubChem CID138643821
Molecular FormulaC13H21N
Molecular Weight191.32 g/mol
Exact Mass191.17
IUPAC Name(Z,2Z)-2-butan-2-ylidene-4-methyloct-3-enenitrile
SMILESCCCC/C(C)=C\C(C#N)=C(/C)CC
InChIInChI=1S/C13H21N/c1-5-7-8-11(3)9-13(10-14)12(4)6-2/h9H,5-8H2,1-4H3/b11-9-,13-12-
InChIKeyZVXRJMORQURICK-KBMMCUQCSA-N
XLogP4.37
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.32
LogP ≤ 54.37
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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Frequently Asked Questions

What is the IUPAC name of (Z,2Z)-2-butan-2-ylidene-4-methyloct-3-enenitrile?
The IUPAC name of (Z,2Z)-2-butan-2-ylidene-4-methyloct-3-enenitrile (CID 138643821) is (Z,2Z)-2-butan-2-ylidene-4-methyloct-3-enenitrile.
What is the SMILES notation for (Z,2Z)-2-butan-2-ylidene-4-methyloct-3-enenitrile?
The canonical SMILES for (Z,2Z)-2-butan-2-ylidene-4-methyloct-3-enenitrile is CCCC/C(C)=C\C(C#N)=C(/C)CC.
What is the InChIKey of (Z,2Z)-2-butan-2-ylidene-4-methyloct-3-enenitrile?
The InChIKey is ZVXRJMORQURICK-KBMMCUQCSA-N. The full InChI is InChI=1S/C13H21N/c1-5-7-8-11(3)9-13(10-14)12(4)6-2/h9H,5-8H2,1-4H3/b11-9-,13-12-.
What are the key properties of (Z,2Z)-2-butan-2-ylidene-4-methyloct-3-enenitrile?
(Z,2Z)-2-butan-2-ylidene-4-methyloct-3-enenitrile has a molecular weight of 191.32 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2Z)-2-butan-2-ylidene-4-methyloct-3-enenitrile is sourced from PubChem (CID 138643821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).