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

C11H17NO4 — CID 54392979

IUPAC5-[2-(dimethylamino)ethoxycarbonyl]hexa-2,5-dienoic acid
SMILESC=C(CC=CC(=O)O)C(=O)OCCN(C)C
InChIInChI=1S/C11H17NO4/c1-9(5-4-6-10(13)14)11(15)16-8-7-12(2)3/h4,6H,1,5,7-8H2,2-3H3,(H,13,14)
InChIKeyVHYZCYPWYGAIAB-UHFFFAOYSA-N
MW227.26 g/mol
LogP0.68
Rot. Bonds7

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

5-[2-(dimethylamino)ethoxycarbonyl]hexa-2,5-dienoic acid (PubChem CID 54392979) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is 5-[2-(dimethylamino)ethoxycarbonyl]hexa-2,5-dienoic acid.

Molecular Properties

Compound Name5-[2-(dimethylamino)ethoxycarbonyl]hexa-2,5-dienoic acid
PubChem CID54392979
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name5-[2-(dimethylamino)ethoxycarbonyl]hexa-2,5-dienoic acid
SMILESC=C(CC=CC(=O)O)C(=O)OCCN(C)C
InChIInChI=1S/C11H17NO4/c1-9(5-4-6-10(13)14)11(15)16-8-7-12(2)3/h4,6H,1,5,7-8H2,2-3H3,(H,13,14)
InChIKeyVHYZCYPWYGAIAB-UHFFFAOYSA-N
XLogP0.68
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 50.68
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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Related Compounds

5-(2-hydroxyethoxycarbonyl)hexa-2,5-dienoic acid;methyl 2-methylprop-2-enoate
CID 122471335
2-(dimethylamino)ethyl 2-methylprop-2-enoate;ethane;formaldehyde
CID 142905886
2-(dimethylamino)ethyl 2-methylprop-2-enoate;hydrazine
CID 161393762
butanedioic acid;2-(dimethylamino)ethyl 2-methylprop-2-enoate
CID 19967472
2-(6-amino-2-methylidene-6-oxohex-4-enoyl)oxyethyl-trimethylazanium
CID 54392651
2-(dimethylamino)ethyl 2-amino-2-oxoacetate
CID 89128247
2-(dimethylamino)ethyl 2-methylprop-2-enoate;ethanamine;hydrobromide
CID 175228289
2-(dimethylamino)ethyl 2,5-dimethyl-4-oxohexa-2,5-dienoate
CID 139703809
2-[3-(dimethylamino)propyl]-5-octadecoxycarbonylhexa-2,5-dienoic acid
CID 88750906
2-(dimethylamino)ethyl 2-methylprop-2-enoate;ethyl 2-hydroxyprop-2-enoate
CID 174893121
5-methoxycarbonylhexa-2,5-dienoic acid;2-methylidene-4-phenoxybutanoic acid
CID 67395118
1-O-[2-(dimethylamino)ethyl] 4-O-propan-2-yl but-2-enedioate
CID 85365439

Frequently Asked Questions

What is the IUPAC name of 5-[2-(dimethylamino)ethoxycarbonyl]hexa-2,5-dienoic acid?
The IUPAC name of 5-[2-(dimethylamino)ethoxycarbonyl]hexa-2,5-dienoic acid (CID 54392979) is 5-[2-(dimethylamino)ethoxycarbonyl]hexa-2,5-dienoic acid.
What is the SMILES notation for 5-[2-(dimethylamino)ethoxycarbonyl]hexa-2,5-dienoic acid?
The canonical SMILES for 5-[2-(dimethylamino)ethoxycarbonyl]hexa-2,5-dienoic acid is C=C(CC=CC(=O)O)C(=O)OCCN(C)C.
What is the InChIKey of 5-[2-(dimethylamino)ethoxycarbonyl]hexa-2,5-dienoic acid?
The InChIKey is VHYZCYPWYGAIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4/c1-9(5-4-6-10(13)14)11(15)16-8-7-12(2)3/h4,6H,1,5,7-8H2,2-3H3,(H,13,14).
What are the key properties of 5-[2-(dimethylamino)ethoxycarbonyl]hexa-2,5-dienoic acid?
5-[2-(dimethylamino)ethoxycarbonyl]hexa-2,5-dienoic acid has a molecular weight of 227.26 g/mol, XLogP of 0.68, 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]hexa-2,5-dienoic acid is sourced from PubChem (CID 54392979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).