(Z,2E)-2-(3-aminopropylidene)hex-3-enedial

C9H13NO2 — CID 143379852

IUPAC(Z,2E)-2-(3-aminopropylidene)hex-3-enedial
SMILESNCC/C=C(C=O)\C=C/CC=O
InChIInChI=1S/C9H13NO2/c10-6-3-5-9(8-12)4-1-2-7-11/h1,4-5,7-8H,2-3,6,10H2/b4-1-,9-5+
InChIKeyHDDDGEKVNPOSLG-RNACDCPASA-N
MW167.21 g/mol
LogP0.61
Rot. Bonds6

About (Z,2E)-2-(3-aminopropylidene)hex-3-enedial

(Z,2E)-2-(3-aminopropylidene)hex-3-enedial (PubChem CID 143379852) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is (Z,2E)-2-(3-aminopropylidene)hex-3-enedial.

Molecular Properties

Compound Name(Z,2E)-2-(3-aminopropylidene)hex-3-enedial
PubChem CID143379852
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name(Z,2E)-2-(3-aminopropylidene)hex-3-enedial
SMILESNCC/C=C(C=O)\C=C/CC=O
InChIInChI=1S/C9H13NO2/c10-6-3-5-9(8-12)4-1-2-7-11/h1,4-5,7-8H,2-3,6,10H2/b4-1-,9-5+
InChIKeyHDDDGEKVNPOSLG-RNACDCPASA-N
XLogP0.61
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

Analyze (Z,2E)-2-(3-aminopropylidene)hex-3-enedial with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z,2E)-2-(3-aminopropylidene)hex-3-enedial?
The IUPAC name of (Z,2E)-2-(3-aminopropylidene)hex-3-enedial (CID 143379852) is (Z,2E)-2-(3-aminopropylidene)hex-3-enedial.
What is the SMILES notation for (Z,2E)-2-(3-aminopropylidene)hex-3-enedial?
The canonical SMILES for (Z,2E)-2-(3-aminopropylidene)hex-3-enedial is NCC/C=C(C=O)\C=C/CC=O.
What is the InChIKey of (Z,2E)-2-(3-aminopropylidene)hex-3-enedial?
The InChIKey is HDDDGEKVNPOSLG-RNACDCPASA-N. The full InChI is InChI=1S/C9H13NO2/c10-6-3-5-9(8-12)4-1-2-7-11/h1,4-5,7-8H,2-3,6,10H2/b4-1-,9-5+.
What are the key properties of (Z,2E)-2-(3-aminopropylidene)hex-3-enedial?
(Z,2E)-2-(3-aminopropylidene)hex-3-enedial has a molecular weight of 167.21 g/mol, XLogP of 0.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2E)-2-(3-aminopropylidene)hex-3-enedial is sourced from PubChem (CID 143379852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).