1-[(E)-but-1-enyl]piperidine;4-formylhexanenitrile;methane;prop-2-enenitrile

C20H35N3O — CID 159279065

IUPAC1-[(E)-but-1-enyl]piperidine;4-formylhexanenitrile;methane;prop-2-enenitrile
SMILESC.C=CC#N.CC/C=C/N1CCCCC1.CCC(C=O)CCC#N
InChIInChI=1S/C9H17N.C7H11NO.C3H3N.CH4/c1-2-3-7-10-8-5-4-6-9-10;1-2-7(6-9)4-3-5-8;1-2-3-4;/h3,7H,2,4-6,8-9H2,1H3;6-7H,2-4H2,1H3;2H,1H2;1H4/b7-3+;;;
InChIKeyKYRISJYJBKIDNO-XAEFZVGHSA-N
MW333.52 g/mol
LogP5.24
Rot. Bonds6

About 1-[(E)-but-1-enyl]piperidine;4-formylhexanenitrile;methane;prop-2-enenitrile

1-[(E)-but-1-enyl]piperidine;4-formylhexanenitrile;methane;prop-2-enenitrile (PubChem CID 159279065) has the molecular formula C20H35N3O and a molecular weight of 333.52 g/mol. Its IUPAC name is 1-[(E)-but-1-enyl]piperidine;4-formylhexanenitrile;methane;prop-2-enenitrile.

Molecular Properties

Compound Name1-[(E)-but-1-enyl]piperidine;4-formylhexanenitrile;methane;prop-2-enenitrile
PubChem CID159279065
Molecular FormulaC20H35N3O
Molecular Weight333.52 g/mol
Exact Mass333.28
IUPAC Name1-[(E)-but-1-enyl]piperidine;4-formylhexanenitrile;methane;prop-2-enenitrile
SMILESC.C=CC#N.CC/C=C/N1CCCCC1.CCC(C=O)CCC#N
InChIInChI=1S/C9H17N.C7H11NO.C3H3N.CH4/c1-2-3-7-10-8-5-4-6-9-10;1-2-7(6-9)4-3-5-8;1-2-3-4;/h3,7H,2,4-6,8-9H2,1H3;6-7H,2-4H2,1H3;2H,1H2;1H4/b7-3+;;;
InChIKeyKYRISJYJBKIDNO-XAEFZVGHSA-N
XLogP5.24
TPSA67.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.52
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-but-1-enyl]piperidine;4-formylhexanenitrile;methane;prop-2-enenitrile?
The IUPAC name of 1-[(E)-but-1-enyl]piperidine;4-formylhexanenitrile;methane;prop-2-enenitrile (CID 159279065) is 1-[(E)-but-1-enyl]piperidine;4-formylhexanenitrile;methane;prop-2-enenitrile.
What is the SMILES notation for 1-[(E)-but-1-enyl]piperidine;4-formylhexanenitrile;methane;prop-2-enenitrile?
The canonical SMILES for 1-[(E)-but-1-enyl]piperidine;4-formylhexanenitrile;methane;prop-2-enenitrile is C.C=CC#N.CC/C=C/N1CCCCC1.CCC(C=O)CCC#N.
What is the InChIKey of 1-[(E)-but-1-enyl]piperidine;4-formylhexanenitrile;methane;prop-2-enenitrile?
The InChIKey is KYRISJYJBKIDNO-XAEFZVGHSA-N. The full InChI is InChI=1S/C9H17N.C7H11NO.C3H3N.CH4/c1-2-3-7-10-8-5-4-6-9-10;1-2-7(6-9)4-3-5-8;1-2-3-4;/h3,7H,2,4-6,8-9H2,1H3;6-7H,2-4H2,1H3;2H,1H2;1H4/b7-3+;;;.
What are the key properties of 1-[(E)-but-1-enyl]piperidine;4-formylhexanenitrile;methane;prop-2-enenitrile?
1-[(E)-but-1-enyl]piperidine;4-formylhexanenitrile;methane;prop-2-enenitrile has a molecular weight of 333.52 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-but-1-enyl]piperidine;4-formylhexanenitrile;methane;prop-2-enenitrile is sourced from PubChem (CID 159279065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).