(2E,4E)-4-(aminomethyl)-2-ethenylhexa-2,4-dienal;ethane

C13H25NO — CID 144553353

IUPAC(2E,4E)-4-(aminomethyl)-2-ethenylhexa-2,4-dienal;ethane
SMILESC=C/C(C=O)=C\C(=C/C)CN.CC.CC
InChIInChI=1S/C9H13NO.2C2H6/c1-3-8(6-10)5-9(4-2)7-11;2*1-2/h3-5,7H,2,6,10H2,1H3;2*1-2H3/b8-3+,9-5+;;
InChIKeyQZUKWVDQYSHDIW-NSBZQTBVSA-N
MW211.35 g/mol
LogP3.26
Rot. Bonds4

About (2E,4E)-4-(aminomethyl)-2-ethenylhexa-2,4-dienal;ethane

(2E,4E)-4-(aminomethyl)-2-ethenylhexa-2,4-dienal;ethane (PubChem CID 144553353) has the molecular formula C13H25NO and a molecular weight of 211.35 g/mol. Its IUPAC name is (2E,4E)-4-(aminomethyl)-2-ethenylhexa-2,4-dienal;ethane.

Molecular Properties

Compound Name(2E,4E)-4-(aminomethyl)-2-ethenylhexa-2,4-dienal;ethane
PubChem CID144553353
Molecular FormulaC13H25NO
Molecular Weight211.35 g/mol
Exact Mass211.19
IUPAC Name(2E,4E)-4-(aminomethyl)-2-ethenylhexa-2,4-dienal;ethane
SMILESC=C/C(C=O)=C\C(=C/C)CN.CC.CC
InChIInChI=1S/C9H13NO.2C2H6/c1-3-8(6-10)5-9(4-2)7-11;2*1-2/h3-5,7H,2,6,10H2,1H3;2*1-2H3/b8-3+,9-5+;;
InChIKeyQZUKWVDQYSHDIW-NSBZQTBVSA-N
XLogP3.26
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 (2E,4E)-4-(aminomethyl)-2-ethenylhexa-2,4-dienal;ethane?
The IUPAC name of (2E,4E)-4-(aminomethyl)-2-ethenylhexa-2,4-dienal;ethane (CID 144553353) is (2E,4E)-4-(aminomethyl)-2-ethenylhexa-2,4-dienal;ethane.
What is the SMILES notation for (2E,4E)-4-(aminomethyl)-2-ethenylhexa-2,4-dienal;ethane?
The canonical SMILES for (2E,4E)-4-(aminomethyl)-2-ethenylhexa-2,4-dienal;ethane is C=C/C(C=O)=C\C(=C/C)CN.CC.CC.
What is the InChIKey of (2E,4E)-4-(aminomethyl)-2-ethenylhexa-2,4-dienal;ethane?
The InChIKey is QZUKWVDQYSHDIW-NSBZQTBVSA-N. The full InChI is InChI=1S/C9H13NO.2C2H6/c1-3-8(6-10)5-9(4-2)7-11;2*1-2/h3-5,7H,2,6,10H2,1H3;2*1-2H3/b8-3+,9-5+;;.
What are the key properties of (2E,4E)-4-(aminomethyl)-2-ethenylhexa-2,4-dienal;ethane?
(2E,4E)-4-(aminomethyl)-2-ethenylhexa-2,4-dienal;ethane has a molecular weight of 211.35 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-4-(aminomethyl)-2-ethenylhexa-2,4-dienal;ethane is sourced from PubChem (CID 144553353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).