(Z)-3-[(E)-1,2-bis(dimethylamino)ethenyl]hept-2-enedial

C13H22N2O2 — CID 166883783

IUPAC(Z)-3-[(E)-1,2-bis(dimethylamino)ethenyl]hept-2-enedial
SMILESCN(C)/C=C(C(=C/C=O)\CCCC=O)/N(C)C
InChIInChI=1S/C13H22N2O2/c1-14(2)11-13(15(3)4)12(8-10-17)7-5-6-9-16/h8-11H,5-7H2,1-4H3/b12-8-,13-11+
InChIKeyFUKVONDFTJSCFX-SYUORULGSA-N
MW238.33 g/mol
LogP1.45
Rot. Bonds8

About (Z)-3-[(E)-1,2-bis(dimethylamino)ethenyl]hept-2-enedial

(Z)-3-[(E)-1,2-bis(dimethylamino)ethenyl]hept-2-enedial (PubChem CID 166883783) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is (Z)-3-[(E)-1,2-bis(dimethylamino)ethenyl]hept-2-enedial.

Molecular Properties

Compound Name(Z)-3-[(E)-1,2-bis(dimethylamino)ethenyl]hept-2-enedial
PubChem CID166883783
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Name(Z)-3-[(E)-1,2-bis(dimethylamino)ethenyl]hept-2-enedial
SMILESCN(C)/C=C(C(=C/C=O)\CCCC=O)/N(C)C
InChIInChI=1S/C13H22N2O2/c1-14(2)11-13(15(3)4)12(8-10-17)7-5-6-9-16/h8-11H,5-7H2,1-4H3/b12-8-,13-11+
InChIKeyFUKVONDFTJSCFX-SYUORULGSA-N
XLogP1.45
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[(E)-1,2-bis(dimethylamino)ethenyl]hept-2-enedial?
The IUPAC name of (Z)-3-[(E)-1,2-bis(dimethylamino)ethenyl]hept-2-enedial (CID 166883783) is (Z)-3-[(E)-1,2-bis(dimethylamino)ethenyl]hept-2-enedial.
What is the SMILES notation for (Z)-3-[(E)-1,2-bis(dimethylamino)ethenyl]hept-2-enedial?
The canonical SMILES for (Z)-3-[(E)-1,2-bis(dimethylamino)ethenyl]hept-2-enedial is CN(C)/C=C(C(=C/C=O)\CCCC=O)/N(C)C.
What is the InChIKey of (Z)-3-[(E)-1,2-bis(dimethylamino)ethenyl]hept-2-enedial?
The InChIKey is FUKVONDFTJSCFX-SYUORULGSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-14(2)11-13(15(3)4)12(8-10-17)7-5-6-9-16/h8-11H,5-7H2,1-4H3/b12-8-,13-11+.
What are the key properties of (Z)-3-[(E)-1,2-bis(dimethylamino)ethenyl]hept-2-enedial?
(Z)-3-[(E)-1,2-bis(dimethylamino)ethenyl]hept-2-enedial has a molecular weight of 238.33 g/mol, XLogP of 1.45, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[(E)-1,2-bis(dimethylamino)ethenyl]hept-2-enedial is sourced from PubChem (CID 166883783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).