(2E,4Z)-5-[2-hydroxyethyl(methyl)amino]-3-(methylamino)penta-2,4-dienal

C9H16N2O2 — CID 126636374

IUPAC(2E,4Z)-5-[2-hydroxyethyl(methyl)amino]-3-(methylamino)penta-2,4-dienal
SMILESCNC(/C=C\N(C)CCO)=C/C=O
InChIInChI=1S/C9H16N2O2/c1-10-9(4-7-12)3-5-11(2)6-8-13/h3-5,7,10,13H,6,8H2,1-2H3/b5-3-,9-4+
InChIKeyYRYQWJXNRHWMGA-LWUTYWFWSA-N
MW184.24 g/mol
LogP-0.27
Rot. Bonds6

About (2E,4Z)-5-[2-hydroxyethyl(methyl)amino]-3-(methylamino)penta-2,4-dienal

(2E,4Z)-5-[2-hydroxyethyl(methyl)amino]-3-(methylamino)penta-2,4-dienal (PubChem CID 126636374) has the molecular formula C9H16N2O2 and a molecular weight of 184.24 g/mol. Its IUPAC name is (2E,4Z)-5-[2-hydroxyethyl(methyl)amino]-3-(methylamino)penta-2,4-dienal.

Molecular Properties

Compound Name(2E,4Z)-5-[2-hydroxyethyl(methyl)amino]-3-(methylamino)penta-2,4-dienal
PubChem CID126636374
Molecular FormulaC9H16N2O2
Molecular Weight184.24 g/mol
Exact Mass184.12
IUPAC Name(2E,4Z)-5-[2-hydroxyethyl(methyl)amino]-3-(methylamino)penta-2,4-dienal
SMILESCNC(/C=C\N(C)CCO)=C/C=O
InChIInChI=1S/C9H16N2O2/c1-10-9(4-7-12)3-5-11(2)6-8-13/h3-5,7,10,13H,6,8H2,1-2H3/b5-3-,9-4+
InChIKeyYRYQWJXNRHWMGA-LWUTYWFWSA-N
XLogP-0.27
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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,4Z)-5-[2-hydroxyethyl(methyl)amino]-3-(methylamino)penta-2,4-dienal?
The IUPAC name of (2E,4Z)-5-[2-hydroxyethyl(methyl)amino]-3-(methylamino)penta-2,4-dienal (CID 126636374) is (2E,4Z)-5-[2-hydroxyethyl(methyl)amino]-3-(methylamino)penta-2,4-dienal.
What is the SMILES notation for (2E,4Z)-5-[2-hydroxyethyl(methyl)amino]-3-(methylamino)penta-2,4-dienal?
The canonical SMILES for (2E,4Z)-5-[2-hydroxyethyl(methyl)amino]-3-(methylamino)penta-2,4-dienal is CNC(/C=C\N(C)CCO)=C/C=O.
What is the InChIKey of (2E,4Z)-5-[2-hydroxyethyl(methyl)amino]-3-(methylamino)penta-2,4-dienal?
The InChIKey is YRYQWJXNRHWMGA-LWUTYWFWSA-N. The full InChI is InChI=1S/C9H16N2O2/c1-10-9(4-7-12)3-5-11(2)6-8-13/h3-5,7,10,13H,6,8H2,1-2H3/b5-3-,9-4+.
What are the key properties of (2E,4Z)-5-[2-hydroxyethyl(methyl)amino]-3-(methylamino)penta-2,4-dienal?
(2E,4Z)-5-[2-hydroxyethyl(methyl)amino]-3-(methylamino)penta-2,4-dienal has a molecular weight of 184.24 g/mol, XLogP of -0.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-5-[2-hydroxyethyl(methyl)amino]-3-(methylamino)penta-2,4-dienal is sourced from PubChem (CID 126636374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).