(3Z)-3-[(E)-1-(methylamino)but-2-en-2-yl]hexa-3,5-dienal

C11H17NO — CID 142384554

IUPAC(3Z)-3-[(E)-1-(methylamino)but-2-en-2-yl]hexa-3,5-dienal
SMILESC=C/C=C(CC=O)\C(=C/C)CNC
InChIInChI=1S/C11H17NO/c1-4-6-11(7-8-13)10(5-2)9-12-3/h4-6,8,12H,1,7,9H2,2-3H3/b10-5-,11-6-
InChIKeyIPDCPXKZQCFVMT-IEESQIRDSA-N
MW179.26 g/mol
LogP1.85
Rot. Bonds6

About (3Z)-3-[(E)-1-(methylamino)but-2-en-2-yl]hexa-3,5-dienal

(3Z)-3-[(E)-1-(methylamino)but-2-en-2-yl]hexa-3,5-dienal (PubChem CID 142384554) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is (3Z)-3-[(E)-1-(methylamino)but-2-en-2-yl]hexa-3,5-dienal.

Molecular Properties

Compound Name(3Z)-3-[(E)-1-(methylamino)but-2-en-2-yl]hexa-3,5-dienal
PubChem CID142384554
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name(3Z)-3-[(E)-1-(methylamino)but-2-en-2-yl]hexa-3,5-dienal
SMILESC=C/C=C(CC=O)\C(=C/C)CNC
InChIInChI=1S/C11H17NO/c1-4-6-11(7-8-13)10(5-2)9-12-3/h4-6,8,12H,1,7,9H2,2-3H3/b10-5-,11-6-
InChIKeyIPDCPXKZQCFVMT-IEESQIRDSA-N
XLogP1.85
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 51.85
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'}

Analyze (3Z)-3-[(E)-1-(methylamino)but-2-en-2-yl]hexa-3,5-dienal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2Z)-2-(1-fluoroethenyl)-N-methylpenta-2,4-dien-1-amine
CID 143114210
(3Z)-3-ethenylhexa-3,5-dienal;N-methylmethanamine
CID 143006742
ethane;(E,3Z)-3-ethylidene-4-(methylamino)hex-4-enal
CID 143963041
(2E,5Z)-N-methyl-3,4-dimethylidene-2-prop-2-enylideneocta-5,7-dien-1-amine
CID 143109442
ethane;(2E,4Z)-4-ethyl-N-methylhepta-2,4,6-trien-3-amine
CID 156719624
(2Z,3E)-3-bromo-2-ethylidenehexa-3,5-dien-1-ol;ethane
CID 143124692
ethane;(2E,3Z)-2-ethylidene-3-propylhexa-3,5-dienal
CID 143778379
ethane;(3Z,5Z)-5-ethyl-4-propylhepta-1,3,5-triene
CID 143333904
ethane;(2E)-2-prop-1-en-2-ylpenta-2,4-dien-1-ol
CID 144981154
ethane;(2E,3E)-2-ethylidene-3-(methoxymethyl)hexa-3,5-dienal
CID 143085143
(2Z,3E)-3-(3,4-dichlorophenoxy)-2-ethylidene-N-methylhexa-3,5-dien-1-amine
CID 142178458
(2E,4Z)-N-methyl-2-prop-1-en-2-ylhexa-2,4-dien-1-amine
CID 142839677

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(E)-1-(methylamino)but-2-en-2-yl]hexa-3,5-dienal?
The IUPAC name of (3Z)-3-[(E)-1-(methylamino)but-2-en-2-yl]hexa-3,5-dienal (CID 142384554) is (3Z)-3-[(E)-1-(methylamino)but-2-en-2-yl]hexa-3,5-dienal.
What is the SMILES notation for (3Z)-3-[(E)-1-(methylamino)but-2-en-2-yl]hexa-3,5-dienal?
The canonical SMILES for (3Z)-3-[(E)-1-(methylamino)but-2-en-2-yl]hexa-3,5-dienal is C=C/C=C(CC=O)\C(=C/C)CNC.
What is the InChIKey of (3Z)-3-[(E)-1-(methylamino)but-2-en-2-yl]hexa-3,5-dienal?
The InChIKey is IPDCPXKZQCFVMT-IEESQIRDSA-N. The full InChI is InChI=1S/C11H17NO/c1-4-6-11(7-8-13)10(5-2)9-12-3/h4-6,8,12H,1,7,9H2,2-3H3/b10-5-,11-6-.
What are the key properties of (3Z)-3-[(E)-1-(methylamino)but-2-en-2-yl]hexa-3,5-dienal?
(3Z)-3-[(E)-1-(methylamino)but-2-en-2-yl]hexa-3,5-dienal has a molecular weight of 179.26 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(E)-1-(methylamino)but-2-en-2-yl]hexa-3,5-dienal is sourced from PubChem (CID 142384554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).