(2Z,3Z)-2-[2-oxo-2-(propylamino)ethylidene]hexa-3,5-dienoic acid

C11H15NO3 — CID 138706454

IUPAC(2Z,3Z)-2-[2-oxo-2-(propylamino)ethylidene]hexa-3,5-dienoic acid
SMILESC=C/C=C\C(=C\C(=O)NCCC)C(=O)O
InChIInChI=1S/C11H15NO3/c1-3-5-6-9(11(14)15)8-10(13)12-7-4-2/h3,5-6,8H,1,4,7H2,2H3,(H,12,13)(H,14,15)/b6-5-,9-8-
InChIKeyCDCUAJZLBCCTJS-AFJQJTPPSA-N
MW209.25 g/mol
LogP1.27
Rot. Bonds6

About (2Z,3Z)-2-[2-oxo-2-(propylamino)ethylidene]hexa-3,5-dienoic acid

(2Z,3Z)-2-[2-oxo-2-(propylamino)ethylidene]hexa-3,5-dienoic acid (PubChem CID 138706454) has the molecular formula C11H15NO3 and a molecular weight of 209.25 g/mol. Its IUPAC name is (2Z,3Z)-2-[2-oxo-2-(propylamino)ethylidene]hexa-3,5-dienoic acid.

Molecular Properties

Compound Name(2Z,3Z)-2-[2-oxo-2-(propylamino)ethylidene]hexa-3,5-dienoic acid
PubChem CID138706454
Molecular FormulaC11H15NO3
Molecular Weight209.25 g/mol
Exact Mass209.11
IUPAC Name(2Z,3Z)-2-[2-oxo-2-(propylamino)ethylidene]hexa-3,5-dienoic acid
SMILESC=C/C=C\C(=C\C(=O)NCCC)C(=O)O
InChIInChI=1S/C11H15NO3/c1-3-5-6-9(11(14)15)8-10(13)12-7-4-2/h3,5-6,8H,1,4,7H2,2H3,(H,12,13)(H,14,15)/b6-5-,9-8-
InChIKeyCDCUAJZLBCCTJS-AFJQJTPPSA-N
XLogP1.27
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.25
LogP ≤ 51.27
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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Frequently Asked Questions

What is the IUPAC name of (2Z,3Z)-2-[2-oxo-2-(propylamino)ethylidene]hexa-3,5-dienoic acid?
The IUPAC name of (2Z,3Z)-2-[2-oxo-2-(propylamino)ethylidene]hexa-3,5-dienoic acid (CID 138706454) is (2Z,3Z)-2-[2-oxo-2-(propylamino)ethylidene]hexa-3,5-dienoic acid.
What is the SMILES notation for (2Z,3Z)-2-[2-oxo-2-(propylamino)ethylidene]hexa-3,5-dienoic acid?
The canonical SMILES for (2Z,3Z)-2-[2-oxo-2-(propylamino)ethylidene]hexa-3,5-dienoic acid is C=C/C=C\C(=C\C(=O)NCCC)C(=O)O.
What is the InChIKey of (2Z,3Z)-2-[2-oxo-2-(propylamino)ethylidene]hexa-3,5-dienoic acid?
The InChIKey is CDCUAJZLBCCTJS-AFJQJTPPSA-N. The full InChI is InChI=1S/C11H15NO3/c1-3-5-6-9(11(14)15)8-10(13)12-7-4-2/h3,5-6,8H,1,4,7H2,2H3,(H,12,13)(H,14,15)/b6-5-,9-8-.
What are the key properties of (2Z,3Z)-2-[2-oxo-2-(propylamino)ethylidene]hexa-3,5-dienoic acid?
(2Z,3Z)-2-[2-oxo-2-(propylamino)ethylidene]hexa-3,5-dienoic acid has a molecular weight of 209.25 g/mol, XLogP of 1.27, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,3Z)-2-[2-oxo-2-(propylamino)ethylidene]hexa-3,5-dienoic acid is sourced from PubChem (CID 138706454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).