(3Z)-5-amino-2-methylidenehexa-3,5-dienoic acid;ethane

C9H15NO2 — CID 145243745

IUPAC(3Z)-5-amino-2-methylidenehexa-3,5-dienoic acid;ethane
SMILESC=C(N)/C=C\C(=C)C(=O)O.CC
InChIInChI=1S/C7H9NO2.C2H6/c1-5(7(9)10)3-4-6(2)8;1-2/h3-4H,1-2,8H2,(H,9,10);1-2H3/b4-3-;
InChIKeyBUTLCQUIMIAMEN-LNKPDPKZSA-N
MW169.22 g/mol
LogP1.68
Rot. Bonds3

About (3Z)-5-amino-2-methylidenehexa-3,5-dienoic acid;ethane

(3Z)-5-amino-2-methylidenehexa-3,5-dienoic acid;ethane (PubChem CID 145243745) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is (3Z)-5-amino-2-methylidenehexa-3,5-dienoic acid;ethane.

Molecular Properties

Compound Name(3Z)-5-amino-2-methylidenehexa-3,5-dienoic acid;ethane
PubChem CID145243745
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name(3Z)-5-amino-2-methylidenehexa-3,5-dienoic acid;ethane
SMILESC=C(N)/C=C\C(=C)C(=O)O.CC
InChIInChI=1S/C7H9NO2.C2H6/c1-5(7(9)10)3-4-6(2)8;1-2/h3-4H,1-2,8H2,(H,9,10);1-2H3/b4-3-;
InChIKeyBUTLCQUIMIAMEN-LNKPDPKZSA-N
XLogP1.68
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (3Z)-5-amino-2-methylidenehexa-3,5-dienoic acid;ethane 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 (3Z)-5-amino-2-methylidenehexa-3,5-dienoic acid;ethane?
The IUPAC name of (3Z)-5-amino-2-methylidenehexa-3,5-dienoic acid;ethane (CID 145243745) is (3Z)-5-amino-2-methylidenehexa-3,5-dienoic acid;ethane.
What is the SMILES notation for (3Z)-5-amino-2-methylidenehexa-3,5-dienoic acid;ethane?
The canonical SMILES for (3Z)-5-amino-2-methylidenehexa-3,5-dienoic acid;ethane is C=C(N)/C=C\C(=C)C(=O)O.CC.
What is the InChIKey of (3Z)-5-amino-2-methylidenehexa-3,5-dienoic acid;ethane?
The InChIKey is BUTLCQUIMIAMEN-LNKPDPKZSA-N. The full InChI is InChI=1S/C7H9NO2.C2H6/c1-5(7(9)10)3-4-6(2)8;1-2/h3-4H,1-2,8H2,(H,9,10);1-2H3/b4-3-;.
What are the key properties of (3Z)-5-amino-2-methylidenehexa-3,5-dienoic acid;ethane?
(3Z)-5-amino-2-methylidenehexa-3,5-dienoic acid;ethane has a molecular weight of 169.22 g/mol, XLogP of 1.68, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-amino-2-methylidenehexa-3,5-dienoic acid;ethane is sourced from PubChem (CID 145243745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).