(2Z,4E)-2-[(E)-pent-1-enyl]octa-2,4,7-trien-1-imine

C13H19N — CID 177055081

IUPAC(2Z,4E)-2-[(E)-pent-1-enyl]octa-2,4,7-trien-1-imine
SMILES[H]/N=C/C(=C\C=C\CC=C)/C=C/CCC
InChIInChI=1S/C13H19N/c1-3-5-7-9-11-13(12-14)10-8-6-4-2/h3,7-12,14H,1,4-6H2,2H3/b9-7+,10-8+,13-11-,14-12+
InChIKeyMXAVCNRCKMORCH-XYWFYHDDSA-N
MW189.30 g/mol
LogP4.05
Rot. Bonds7

About (2Z,4E)-2-[(E)-pent-1-enyl]octa-2,4,7-trien-1-imine

(2Z,4E)-2-[(E)-pent-1-enyl]octa-2,4,7-trien-1-imine (PubChem CID 177055081) has the molecular formula C13H19N and a molecular weight of 189.30 g/mol. Its IUPAC name is (2Z,4E)-2-[(E)-pent-1-enyl]octa-2,4,7-trien-1-imine.

Molecular Properties

Compound Name(2Z,4E)-2-[(E)-pent-1-enyl]octa-2,4,7-trien-1-imine
PubChem CID177055081
Molecular FormulaC13H19N
Molecular Weight189.30 g/mol
Exact Mass189.15
IUPAC Name(2Z,4E)-2-[(E)-pent-1-enyl]octa-2,4,7-trien-1-imine
SMILES[H]/N=C/C(=C\C=C\CC=C)/C=C/CCC
InChIInChI=1S/C13H19N/c1-3-5-7-9-11-13(12-14)10-8-6-4-2/h3,7-12,14H,1,4-6H2,2H3/b9-7+,10-8+,13-11-,14-12+
InChIKeyMXAVCNRCKMORCH-XYWFYHDDSA-N
XLogP4.05
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.30
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-2-[(E)-pent-1-enyl]octa-2,4,7-trien-1-imine?
The IUPAC name of (2Z,4E)-2-[(E)-pent-1-enyl]octa-2,4,7-trien-1-imine (CID 177055081) is (2Z,4E)-2-[(E)-pent-1-enyl]octa-2,4,7-trien-1-imine.
What is the SMILES notation for (2Z,4E)-2-[(E)-pent-1-enyl]octa-2,4,7-trien-1-imine?
The canonical SMILES for (2Z,4E)-2-[(E)-pent-1-enyl]octa-2,4,7-trien-1-imine is [H]/N=C/C(=C\C=C\CC=C)/C=C/CCC.
What is the InChIKey of (2Z,4E)-2-[(E)-pent-1-enyl]octa-2,4,7-trien-1-imine?
The InChIKey is MXAVCNRCKMORCH-XYWFYHDDSA-N. The full InChI is InChI=1S/C13H19N/c1-3-5-7-9-11-13(12-14)10-8-6-4-2/h3,7-12,14H,1,4-6H2,2H3/b9-7+,10-8+,13-11-,14-12+.
What are the key properties of (2Z,4E)-2-[(E)-pent-1-enyl]octa-2,4,7-trien-1-imine?
(2Z,4E)-2-[(E)-pent-1-enyl]octa-2,4,7-trien-1-imine has a molecular weight of 189.30 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-2-[(E)-pent-1-enyl]octa-2,4,7-trien-1-imine is sourced from PubChem (CID 177055081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).