ethane;(2E,3E)-3-(propanoylamino)-2-prop-2-enylidenehexa-3,5-dienoic acid

C14H21NO3 — CID 142046880

IUPACethane;(2E,3E)-3-(propanoylamino)-2-prop-2-enylidenehexa-3,5-dienoic acid
SMILESC=C/C=C(NC(=O)CC)\C(=C/C=C)C(=O)O.CC
InChIInChI=1S/C12H15NO3.C2H6/c1-4-7-9(12(15)16)10(8-5-2)13-11(14)6-3;1-2/h4-5,7-8H,1-2,6H2,3H3,(H,13,14)(H,15,16);1-2H3/b9-7+,10-8+;
InChIKeyBUZKHCRYXMKTMH-CXDVKTACSA-N
MW251.33 g/mol
LogP2.81
Rot. Bonds6

About ethane;(2E,3E)-3-(propanoylamino)-2-prop-2-enylidenehexa-3,5-dienoic acid

ethane;(2E,3E)-3-(propanoylamino)-2-prop-2-enylidenehexa-3,5-dienoic acid (PubChem CID 142046880) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is ethane;(2E,3E)-3-(propanoylamino)-2-prop-2-enylidenehexa-3,5-dienoic acid.

Molecular Properties

Compound Nameethane;(2E,3E)-3-(propanoylamino)-2-prop-2-enylidenehexa-3,5-dienoic acid
PubChem CID142046880
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Nameethane;(2E,3E)-3-(propanoylamino)-2-prop-2-enylidenehexa-3,5-dienoic acid
SMILESC=C/C=C(NC(=O)CC)\C(=C/C=C)C(=O)O.CC
InChIInChI=1S/C12H15NO3.C2H6/c1-4-7-9(12(15)16)10(8-5-2)13-11(14)6-3;1-2/h4-5,7-8H,1-2,6H2,3H3,(H,13,14)(H,15,16);1-2H3/b9-7+,10-8+;
InChIKeyBUZKHCRYXMKTMH-CXDVKTACSA-N
XLogP2.81
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.81
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'}

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Related Compounds

5,6-Dimethyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid
CID 3152509
4,6-Dimethyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid
CID 247444
6-Methyl-2-oxo-1,2-dihydropyridine-4-carboxylic acid
CID 276660
2-Oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxylic acid
CID 13543670
6-Tert-butyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid
CID 13543671
2-Hydroxy-6-methylpyridine-3,4-dicarboxylic acid
CID 277833
6-Ethyl-2-oxo-1,2-dihydropyridine-4-carboxylic acid
CID 113444
2-Oxo-6-propyl-1,2-dihydropyridine-4-carboxylic acid
CID 12586777
6-(2-Methylpropyl)-2-oxo-1,2-dihydropyridine-3-carboxylic acid
CID 223263
6-Ethyl-2-hydroxy-5-methyl-3-pyridinecarboxylic acid
CID 18524021
2-Hydroxy-6-(propan-2-yl)pyridine-4-carboxylic acid
CID 71327507
2-Hydroxy-6-(2-methylpropyl)pyridine-4-carboxylic acid
CID 71668602

Frequently Asked Questions

What is the IUPAC name of ethane;(2E,3E)-3-(propanoylamino)-2-prop-2-enylidenehexa-3,5-dienoic acid?
The IUPAC name of ethane;(2E,3E)-3-(propanoylamino)-2-prop-2-enylidenehexa-3,5-dienoic acid (CID 142046880) is ethane;(2E,3E)-3-(propanoylamino)-2-prop-2-enylidenehexa-3,5-dienoic acid.
What is the SMILES notation for ethane;(2E,3E)-3-(propanoylamino)-2-prop-2-enylidenehexa-3,5-dienoic acid?
The canonical SMILES for ethane;(2E,3E)-3-(propanoylamino)-2-prop-2-enylidenehexa-3,5-dienoic acid is C=C/C=C(NC(=O)CC)\C(=C/C=C)C(=O)O.CC.
What is the InChIKey of ethane;(2E,3E)-3-(propanoylamino)-2-prop-2-enylidenehexa-3,5-dienoic acid?
The InChIKey is BUZKHCRYXMKTMH-CXDVKTACSA-N. The full InChI is InChI=1S/C12H15NO3.C2H6/c1-4-7-9(12(15)16)10(8-5-2)13-11(14)6-3;1-2/h4-5,7-8H,1-2,6H2,3H3,(H,13,14)(H,15,16);1-2H3/b9-7+,10-8+;.
What are the key properties of ethane;(2E,3E)-3-(propanoylamino)-2-prop-2-enylidenehexa-3,5-dienoic acid?
ethane;(2E,3E)-3-(propanoylamino)-2-prop-2-enylidenehexa-3,5-dienoic acid has a molecular weight of 251.33 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2E,3E)-3-(propanoylamino)-2-prop-2-enylidenehexa-3,5-dienoic acid is sourced from PubChem (CID 142046880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).