5-[2-(dimethylamino)ethoxycarbonyl]-2-methylhexa-2,5-dienoic acid

C12H19NO4 — CID 54215844

IUPAC5-[2-(dimethylamino)ethoxycarbonyl]-2-methylhexa-2,5-dienoic acid
SMILESC=C(CC=C(C)C(=O)O)C(=O)OCCN(C)C
InChIInChI=1S/C12H19NO4/c1-9(11(14)15)5-6-10(2)12(16)17-8-7-13(3)4/h5H,2,6-8H2,1,3-4H3,(H,14,15)
InChIKeyPZCVFOJBEKPGNH-UHFFFAOYSA-N
MW241.29 g/mol
LogP1.07
Rot. Bonds7

About 5-[2-(dimethylamino)ethoxycarbonyl]-2-methylhexa-2,5-dienoic acid

5-[2-(dimethylamino)ethoxycarbonyl]-2-methylhexa-2,5-dienoic acid (PubChem CID 54215844) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is 5-[2-(dimethylamino)ethoxycarbonyl]-2-methylhexa-2,5-dienoic acid.

Molecular Properties

Compound Name5-[2-(dimethylamino)ethoxycarbonyl]-2-methylhexa-2,5-dienoic acid
PubChem CID54215844
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name5-[2-(dimethylamino)ethoxycarbonyl]-2-methylhexa-2,5-dienoic acid
SMILESC=C(CC=C(C)C(=O)O)C(=O)OCCN(C)C
InChIInChI=1S/C12H19NO4/c1-9(11(14)15)5-6-10(2)12(16)17-8-7-13(3)4/h5H,2,6-8H2,1,3-4H3,(H,14,15)
InChIKeyPZCVFOJBEKPGNH-UHFFFAOYSA-N
XLogP1.07
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(dimethylamino)ethoxycarbonyl]-2-methylhexa-2,5-dienoic acid?
The IUPAC name of 5-[2-(dimethylamino)ethoxycarbonyl]-2-methylhexa-2,5-dienoic acid (CID 54215844) is 5-[2-(dimethylamino)ethoxycarbonyl]-2-methylhexa-2,5-dienoic acid.
What is the SMILES notation for 5-[2-(dimethylamino)ethoxycarbonyl]-2-methylhexa-2,5-dienoic acid?
The canonical SMILES for 5-[2-(dimethylamino)ethoxycarbonyl]-2-methylhexa-2,5-dienoic acid is C=C(CC=C(C)C(=O)O)C(=O)OCCN(C)C.
What is the InChIKey of 5-[2-(dimethylamino)ethoxycarbonyl]-2-methylhexa-2,5-dienoic acid?
The InChIKey is PZCVFOJBEKPGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-9(11(14)15)5-6-10(2)12(16)17-8-7-13(3)4/h5H,2,6-8H2,1,3-4H3,(H,14,15).
What are the key properties of 5-[2-(dimethylamino)ethoxycarbonyl]-2-methylhexa-2,5-dienoic acid?
5-[2-(dimethylamino)ethoxycarbonyl]-2-methylhexa-2,5-dienoic acid has a molecular weight of 241.29 g/mol, XLogP of 1.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(dimethylamino)ethoxycarbonyl]-2-methylhexa-2,5-dienoic acid is sourced from PubChem (CID 54215844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).