(3E,7Z)-6-[1-(3,4-dimethylpenta-1,4-dien-2-yl)piperidin-4-yl]nona-3,7-dienenitrile

C21H32N2 — CID 130216362

IUPAC(3E,7Z)-6-[1-(3,4-dimethylpenta-1,4-dien-2-yl)piperidin-4-yl]nona-3,7-dienenitrile
SMILESC=C(C)C(C)C(=C)N1CCC(C(/C=C\C)C/C=C/CC#N)CC1
InChIInChI=1S/C21H32N2/c1-6-10-20(11-8-7-9-14-22)21-12-15-23(16-13-21)19(5)18(4)17(2)3/h6-8,10,18,20-21H,2,5,9,11-13,15-16H2,1,3-4H3/b8-7+,10-6-
InChIKeyHFPXZPKYUDXNHQ-BGDUUMEQSA-N
MW312.50 g/mol
LogP5.48
Rot. Bonds8

About (3E,7Z)-6-[1-(3,4-dimethylpenta-1,4-dien-2-yl)piperidin-4-yl]nona-3,7-dienenitrile

(3E,7Z)-6-[1-(3,4-dimethylpenta-1,4-dien-2-yl)piperidin-4-yl]nona-3,7-dienenitrile (PubChem CID 130216362) has the molecular formula C21H32N2 and a molecular weight of 312.50 g/mol. Its IUPAC name is (3E,7Z)-6-[1-(3,4-dimethylpenta-1,4-dien-2-yl)piperidin-4-yl]nona-3,7-dienenitrile.

Molecular Properties

Compound Name(3E,7Z)-6-[1-(3,4-dimethylpenta-1,4-dien-2-yl)piperidin-4-yl]nona-3,7-dienenitrile
PubChem CID130216362
Molecular FormulaC21H32N2
Molecular Weight312.50 g/mol
Exact Mass312.26
IUPAC Name(3E,7Z)-6-[1-(3,4-dimethylpenta-1,4-dien-2-yl)piperidin-4-yl]nona-3,7-dienenitrile
SMILESC=C(C)C(C)C(=C)N1CCC(C(/C=C\C)C/C=C/CC#N)CC1
InChIInChI=1S/C21H32N2/c1-6-10-20(11-8-7-9-14-22)21-12-15-23(16-13-21)19(5)18(4)17(2)3/h6-8,10,18,20-21H,2,5,9,11-13,15-16H2,1,3-4H3/b8-7+,10-6-
InChIKeyHFPXZPKYUDXNHQ-BGDUUMEQSA-N
XLogP5.48
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.50
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,7Z)-6-[1-(3,4-dimethylpenta-1,4-dien-2-yl)piperidin-4-yl]nona-3,7-dienenitrile?
The IUPAC name of (3E,7Z)-6-[1-(3,4-dimethylpenta-1,4-dien-2-yl)piperidin-4-yl]nona-3,7-dienenitrile (CID 130216362) is (3E,7Z)-6-[1-(3,4-dimethylpenta-1,4-dien-2-yl)piperidin-4-yl]nona-3,7-dienenitrile.
What is the SMILES notation for (3E,7Z)-6-[1-(3,4-dimethylpenta-1,4-dien-2-yl)piperidin-4-yl]nona-3,7-dienenitrile?
The canonical SMILES for (3E,7Z)-6-[1-(3,4-dimethylpenta-1,4-dien-2-yl)piperidin-4-yl]nona-3,7-dienenitrile is C=C(C)C(C)C(=C)N1CCC(C(/C=C\C)C/C=C/CC#N)CC1.
What is the InChIKey of (3E,7Z)-6-[1-(3,4-dimethylpenta-1,4-dien-2-yl)piperidin-4-yl]nona-3,7-dienenitrile?
The InChIKey is HFPXZPKYUDXNHQ-BGDUUMEQSA-N. The full InChI is InChI=1S/C21H32N2/c1-6-10-20(11-8-7-9-14-22)21-12-15-23(16-13-21)19(5)18(4)17(2)3/h6-8,10,18,20-21H,2,5,9,11-13,15-16H2,1,3-4H3/b8-7+,10-6-.
What are the key properties of (3E,7Z)-6-[1-(3,4-dimethylpenta-1,4-dien-2-yl)piperidin-4-yl]nona-3,7-dienenitrile?
(3E,7Z)-6-[1-(3,4-dimethylpenta-1,4-dien-2-yl)piperidin-4-yl]nona-3,7-dienenitrile has a molecular weight of 312.50 g/mol, XLogP of 5.48, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,7Z)-6-[1-(3,4-dimethylpenta-1,4-dien-2-yl)piperidin-4-yl]nona-3,7-dienenitrile is sourced from PubChem (CID 130216362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).