(E)-3-[(Z)-prop-1-enyl]-2,2-dipropylhex-3-enenitrile

C15H25N — CID 126516313

IUPAC(E)-3-[(Z)-prop-1-enyl]-2,2-dipropylhex-3-enenitrile
SMILESC/C=C\C(=C/CC)C(C#N)(CCC)CCC
InChIInChI=1S/C15H25N/c1-5-9-14(10-6-2)15(13-16,11-7-3)12-8-4/h5,9-10H,6-8,11-12H2,1-4H3/b9-5-,14-10+
InChIKeyGEHNKDMBZCWDGF-HMHNAJCMSA-N
MW219.37 g/mol
LogP5.01
Rot. Bonds7

About (E)-3-[(Z)-prop-1-enyl]-2,2-dipropylhex-3-enenitrile

(E)-3-[(Z)-prop-1-enyl]-2,2-dipropylhex-3-enenitrile (PubChem CID 126516313) has the molecular formula C15H25N and a molecular weight of 219.37 g/mol. Its IUPAC name is (E)-3-[(Z)-prop-1-enyl]-2,2-dipropylhex-3-enenitrile.

Molecular Properties

Compound Name(E)-3-[(Z)-prop-1-enyl]-2,2-dipropylhex-3-enenitrile
PubChem CID126516313
Molecular FormulaC15H25N
Molecular Weight219.37 g/mol
Exact Mass219.20
IUPAC Name(E)-3-[(Z)-prop-1-enyl]-2,2-dipropylhex-3-enenitrile
SMILESC/C=C\C(=C/CC)C(C#N)(CCC)CCC
InChIInChI=1S/C15H25N/c1-5-9-14(10-6-2)15(13-16,11-7-3)12-8-4/h5,9-10H,6-8,11-12H2,1-4H3/b9-5-,14-10+
InChIKeyGEHNKDMBZCWDGF-HMHNAJCMSA-N
XLogP5.01
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500219.37
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[(Z)-prop-1-enyl]-2,2-dipropylhex-3-enenitrile?
The IUPAC name of (E)-3-[(Z)-prop-1-enyl]-2,2-dipropylhex-3-enenitrile (CID 126516313) is (E)-3-[(Z)-prop-1-enyl]-2,2-dipropylhex-3-enenitrile.
What is the SMILES notation for (E)-3-[(Z)-prop-1-enyl]-2,2-dipropylhex-3-enenitrile?
The canonical SMILES for (E)-3-[(Z)-prop-1-enyl]-2,2-dipropylhex-3-enenitrile is C/C=C\C(=C/CC)C(C#N)(CCC)CCC.
What is the InChIKey of (E)-3-[(Z)-prop-1-enyl]-2,2-dipropylhex-3-enenitrile?
The InChIKey is GEHNKDMBZCWDGF-HMHNAJCMSA-N. The full InChI is InChI=1S/C15H25N/c1-5-9-14(10-6-2)15(13-16,11-7-3)12-8-4/h5,9-10H,6-8,11-12H2,1-4H3/b9-5-,14-10+.
What are the key properties of (E)-3-[(Z)-prop-1-enyl]-2,2-dipropylhex-3-enenitrile?
(E)-3-[(Z)-prop-1-enyl]-2,2-dipropylhex-3-enenitrile has a molecular weight of 219.37 g/mol, XLogP of 5.01, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(Z)-prop-1-enyl]-2,2-dipropylhex-3-enenitrile is sourced from PubChem (CID 126516313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).