(2E,3E)-3-amino-2-propylidenehexa-3,5-dienoic acid;ethane

C11H19NO2 — CID 143206498

IUPAC(2E,3E)-3-amino-2-propylidenehexa-3,5-dienoic acid;ethane
SMILESC=C/C=C(N)\C(=C/CC)C(=O)O.CC
InChIInChI=1S/C9H13NO2.C2H6/c1-3-5-7(9(11)12)8(10)6-4-2;1-2/h4-6H,2-3,10H2,1H3,(H,11,12);1-2H3/b7-5+,8-6+;
InChIKeyRZGUEAVLAZONNX-PUFOULASSA-N
MW197.28 g/mol
LogP2.46
Rot. Bonds4

About (2E,3E)-3-amino-2-propylidenehexa-3,5-dienoic acid;ethane

(2E,3E)-3-amino-2-propylidenehexa-3,5-dienoic acid;ethane (PubChem CID 143206498) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is (2E,3E)-3-amino-2-propylidenehexa-3,5-dienoic acid;ethane.

Molecular Properties

Compound Name(2E,3E)-3-amino-2-propylidenehexa-3,5-dienoic acid;ethane
PubChem CID143206498
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Name(2E,3E)-3-amino-2-propylidenehexa-3,5-dienoic acid;ethane
SMILESC=C/C=C(N)\C(=C/CC)C(=O)O.CC
InChIInChI=1S/C9H13NO2.C2H6/c1-3-5-7(9(11)12)8(10)6-4-2;1-2/h4-6H,2-3,10H2,1H3,(H,11,12);1-2H3/b7-5+,8-6+;
InChIKeyRZGUEAVLAZONNX-PUFOULASSA-N
XLogP2.46
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 52.46
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 (2E,3E)-3-amino-2-propylidenehexa-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

Related Compounds

6-Amino-4-fluoro-3-methylcyclohexa-1,5-diene-1-carboxylic acid
CID 90326916
(Z)-2-[(E)-1-aminoprop-1-enyl]-3-fluoropent-2-enoic acid
CID 118190049
(2E,4Z)-2-[(Z)-1-amino-2-fluoroethenyl]-3-methylhexa-2,4-dienoic acid
CID 135190409
6-Amino-3-fluorocyclohexa-1,5-diene-1-carboxylic acid
CID 139418711
6-Amino-3-fluoro-4-methylcyclohexa-1,5-diene-1-carboxylic acid
CID 139418715
7-Amino-4-fluorocyclohepta-1,4,6-triene-1-carboxylic acid
CID 156547400
(2E,4E)-2-[(E)-1-aminoprop-1-enyl]-6,6,6-trifluoro-5-methylhexa-2,4-dienoic acid
CID 163922780
3-Amino-2-methylbenzene-4-ide-1-carboxylic acid;yttrium
CID 58165875
6-Aminocyclohexa-1,5-diene-1-carboxylic acid
CID 68311737
(E,4E)-4-(1-aminoethylidene)-2-methylpent-2-enedioic acid
CID 87721103
(2Z,4Z)-3-amino-2-ethenylhexa-2,4-dienoic acid
CID 88272195
4-(1-Aminobut-3-enylidene)-2-methylpent-2-enedioic acid
CID 88273381

Frequently Asked Questions

What is the IUPAC name of (2E,3E)-3-amino-2-propylidenehexa-3,5-dienoic acid;ethane?
The IUPAC name of (2E,3E)-3-amino-2-propylidenehexa-3,5-dienoic acid;ethane (CID 143206498) is (2E,3E)-3-amino-2-propylidenehexa-3,5-dienoic acid;ethane.
What is the SMILES notation for (2E,3E)-3-amino-2-propylidenehexa-3,5-dienoic acid;ethane?
The canonical SMILES for (2E,3E)-3-amino-2-propylidenehexa-3,5-dienoic acid;ethane is C=C/C=C(N)\C(=C/CC)C(=O)O.CC.
What is the InChIKey of (2E,3E)-3-amino-2-propylidenehexa-3,5-dienoic acid;ethane?
The InChIKey is RZGUEAVLAZONNX-PUFOULASSA-N. The full InChI is InChI=1S/C9H13NO2.C2H6/c1-3-5-7(9(11)12)8(10)6-4-2;1-2/h4-6H,2-3,10H2,1H3,(H,11,12);1-2H3/b7-5+,8-6+;.
What are the key properties of (2E,3E)-3-amino-2-propylidenehexa-3,5-dienoic acid;ethane?
(2E,3E)-3-amino-2-propylidenehexa-3,5-dienoic acid;ethane has a molecular weight of 197.28 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3E)-3-amino-2-propylidenehexa-3,5-dienoic acid;ethane is sourced from PubChem (CID 143206498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).