(4Z)-2-amino-4-ethenylhepta-4,6-dienal;ethane

C13H25NO — CID 142945417

IUPAC(4Z)-2-amino-4-ethenylhepta-4,6-dienal;ethane
SMILESC=C/C=C(\C=C)CC(N)C=O.CC.CC
InChIInChI=1S/C9H13NO.2C2H6/c1-3-5-8(4-2)6-9(10)7-11;2*1-2/h3-5,7,9H,1-2,6,10H2;2*1-2H3/b8-5+;;
InChIKeyVISFQHICNRJUMI-RMZRELHQSA-N
MW211.35 g/mol
LogP3.25
Rot. Bonds5

About (4Z)-2-amino-4-ethenylhepta-4,6-dienal;ethane

(4Z)-2-amino-4-ethenylhepta-4,6-dienal;ethane (PubChem CID 142945417) has the molecular formula C13H25NO and a molecular weight of 211.35 g/mol. Its IUPAC name is (4Z)-2-amino-4-ethenylhepta-4,6-dienal;ethane.

Molecular Properties

Compound Name(4Z)-2-amino-4-ethenylhepta-4,6-dienal;ethane
PubChem CID142945417
Molecular FormulaC13H25NO
Molecular Weight211.35 g/mol
Exact Mass211.19
IUPAC Name(4Z)-2-amino-4-ethenylhepta-4,6-dienal;ethane
SMILESC=C/C=C(\C=C)CC(N)C=O.CC.CC
InChIInChI=1S/C9H13NO.2C2H6/c1-3-5-8(4-2)6-9(10)7-11;2*1-2/h3-5,7,9H,1-2,6,10H2;2*1-2H3/b8-5+;;
InChIKeyVISFQHICNRJUMI-RMZRELHQSA-N
XLogP3.25
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4Z)-2-amino-4-ethenyl-N-methylhepta-4,6-dienamide
CID 144506280
(3Z)-4-ethenyl-6-methylocta-1,3,7-triene
CID 145342446
[(2E)-2-ethenylpenta-2,4-dienyl] 3-methylbutanoate
CID 164591650
[(2E)-2-ethenylpenta-2,4-dienyl] propan-2-yl carbonate
CID 177245835
ethane;(2E)-2-ethenylpenta-2,4-dien-1-amine;molecular hydrogen
CID 144901462
(4Z,6E)-2-amino-4-ethenyl-7-hydroxyocta-4,6-dienoic acid;ethane
CID 163388832
ethane;(3Z)-3-ethylhexa-1,3,5-triene;propane
CID 142061349
ethane;(3Z)-3-ethylhexa-1,3,5-triene;methane
CID 143457916
(2E)-2-ethenylpenta-2,4-dien-1-amine;molecular nitrogen
CID 153376117
5-[(2E)-2-ethenylpenta-2,4-dienoxy]-3-methyl-5-oxopentanoic acid
CID 142538688
(3Z)-3-ethylhexa-1,3,5-triene
CID 22044475
[(2E)-2-ethenylpenta-2,4-dienyl] N-methylcarbamate
CID 142074520

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-amino-4-ethenylhepta-4,6-dienal;ethane?
The IUPAC name of (4Z)-2-amino-4-ethenylhepta-4,6-dienal;ethane (CID 142945417) is (4Z)-2-amino-4-ethenylhepta-4,6-dienal;ethane.
What is the SMILES notation for (4Z)-2-amino-4-ethenylhepta-4,6-dienal;ethane?
The canonical SMILES for (4Z)-2-amino-4-ethenylhepta-4,6-dienal;ethane is C=C/C=C(\C=C)CC(N)C=O.CC.CC.
What is the InChIKey of (4Z)-2-amino-4-ethenylhepta-4,6-dienal;ethane?
The InChIKey is VISFQHICNRJUMI-RMZRELHQSA-N. The full InChI is InChI=1S/C9H13NO.2C2H6/c1-3-5-8(4-2)6-9(10)7-11;2*1-2/h3-5,7,9H,1-2,6,10H2;2*1-2H3/b8-5+;;.
What are the key properties of (4Z)-2-amino-4-ethenylhepta-4,6-dienal;ethane?
(4Z)-2-amino-4-ethenylhepta-4,6-dienal;ethane has a molecular weight of 211.35 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-amino-4-ethenylhepta-4,6-dienal;ethane is sourced from PubChem (CID 142945417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).