(3E,5Z)-2-[2-(dimethylamino)ethyl]-3-ethenylhepta-3,5-dienenitrile

C13H20N2 — CID 142172278

IUPAC(3E,5Z)-2-[2-(dimethylamino)ethyl]-3-ethenylhepta-3,5-dienenitrile
SMILESC=C/C(=C\C=C/C)C(C#N)CCN(C)C
InChIInChI=1S/C13H20N2/c1-5-7-8-12(6-2)13(11-14)9-10-15(3)4/h5-8,13H,2,9-10H2,1,3-4H3/b7-5-,12-8+
InChIKeyREFUUYJNURAPKK-BAIUDDDUSA-N
MW204.32 g/mol
LogP2.77
Rot. Bonds6

About (3E,5Z)-2-[2-(dimethylamino)ethyl]-3-ethenylhepta-3,5-dienenitrile

(3E,5Z)-2-[2-(dimethylamino)ethyl]-3-ethenylhepta-3,5-dienenitrile (PubChem CID 142172278) has the molecular formula C13H20N2 and a molecular weight of 204.32 g/mol. Its IUPAC name is (3E,5Z)-2-[2-(dimethylamino)ethyl]-3-ethenylhepta-3,5-dienenitrile.

Molecular Properties

Compound Name(3E,5Z)-2-[2-(dimethylamino)ethyl]-3-ethenylhepta-3,5-dienenitrile
PubChem CID142172278
Molecular FormulaC13H20N2
Molecular Weight204.32 g/mol
Exact Mass204.16
IUPAC Name(3E,5Z)-2-[2-(dimethylamino)ethyl]-3-ethenylhepta-3,5-dienenitrile
SMILESC=C/C(=C\C=C/C)C(C#N)CCN(C)C
InChIInChI=1S/C13H20N2/c1-5-7-8-12(6-2)13(11-14)9-10-15(3)4/h5-8,13H,2,9-10H2,1,3-4H3/b7-5-,12-8+
InChIKeyREFUUYJNURAPKK-BAIUDDDUSA-N
XLogP2.77
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.32
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-2-[2-(dimethylamino)ethyl]-3-ethenylhepta-3,5-dienenitrile?
The IUPAC name of (3E,5Z)-2-[2-(dimethylamino)ethyl]-3-ethenylhepta-3,5-dienenitrile (CID 142172278) is (3E,5Z)-2-[2-(dimethylamino)ethyl]-3-ethenylhepta-3,5-dienenitrile.
What is the SMILES notation for (3E,5Z)-2-[2-(dimethylamino)ethyl]-3-ethenylhepta-3,5-dienenitrile?
The canonical SMILES for (3E,5Z)-2-[2-(dimethylamino)ethyl]-3-ethenylhepta-3,5-dienenitrile is C=C/C(=C\C=C/C)C(C#N)CCN(C)C.
What is the InChIKey of (3E,5Z)-2-[2-(dimethylamino)ethyl]-3-ethenylhepta-3,5-dienenitrile?
The InChIKey is REFUUYJNURAPKK-BAIUDDDUSA-N. The full InChI is InChI=1S/C13H20N2/c1-5-7-8-12(6-2)13(11-14)9-10-15(3)4/h5-8,13H,2,9-10H2,1,3-4H3/b7-5-,12-8+.
What are the key properties of (3E,5Z)-2-[2-(dimethylamino)ethyl]-3-ethenylhepta-3,5-dienenitrile?
(3E,5Z)-2-[2-(dimethylamino)ethyl]-3-ethenylhepta-3,5-dienenitrile has a molecular weight of 204.32 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-2-[2-(dimethylamino)ethyl]-3-ethenylhepta-3,5-dienenitrile is sourced from PubChem (CID 142172278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).