(E)-3-(dimethylamino)-2-(oxane-4-carbonyl)prop-2-enoic acid

C11H17NO4 — CID 66795797

IUPAC(E)-3-(dimethylamino)-2-(oxane-4-carbonyl)prop-2-enoic acid
SMILESCN(C)/C=C(/C(=O)O)C(=O)C1CCOCC1
InChIInChI=1S/C11H17NO4/c1-12(2)7-9(11(14)15)10(13)8-3-5-16-6-4-8/h7-8H,3-6H2,1-2H3,(H,14,15)/b9-7+
InChIKeyCVTCYCCHJCXTKD-VQHVLOKHSA-N
MW227.26 g/mol
LogP0.51
Rot. Bonds4

About (E)-3-(dimethylamino)-2-(oxane-4-carbonyl)prop-2-enoic acid

(E)-3-(dimethylamino)-2-(oxane-4-carbonyl)prop-2-enoic acid (PubChem CID 66795797) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is (E)-3-(dimethylamino)-2-(oxane-4-carbonyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(dimethylamino)-2-(oxane-4-carbonyl)prop-2-enoic acid
PubChem CID66795797
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name(E)-3-(dimethylamino)-2-(oxane-4-carbonyl)prop-2-enoic acid
SMILESCN(C)/C=C(/C(=O)O)C(=O)C1CCOCC1
InChIInChI=1S/C11H17NO4/c1-12(2)7-9(11(14)15)10(13)8-3-5-16-6-4-8/h7-8H,3-6H2,1-2H3,(H,14,15)/b9-7+
InChIKeyCVTCYCCHJCXTKD-VQHVLOKHSA-N
XLogP0.51
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2-(cyclopropanecarbonyl)-3-(dimethylamino)prop-2-enoic acid
CID 66877152
(Z)-3-(dimethylamino)-2-methyl-1-(oxan-4-yl)prop-2-en-1-one
CID 156843091
N-methyloxane-4-carbohydrazide
CID 116845691
2-[methyl(oxane-4-carbonyl)amino]acetic acid
CID 28778128
2-(oxan-4-yl)prop-2-enoic acid
CID 66717552
2-(dimethylamino)-1-(oxan-4-yl)ethanone
CID 79077529
N',N'-dimethyloxane-4-carbohydrazide
CID 116848029
2-(dimethylaminomethylidene)-3-oxopentanoic acid
CID 57160040
[(2R)-2-amino-3-(oxolan-3-yl)propyl]-methylcarbamic acid
CID 68708714
3-chloro-1-(oxan-4-yl)propane-1,2-dione
CID 116822702
(2Z)-2-(dimethylaminomethylidene)-4-fluoro-3-oxobutanoic acid
CID 155193809
(Z)-N-(2-adamantyl)-2-(cyclopentanecarbonyl)-3-(dimethylamino)prop-2-enamide
CID 59516145

Frequently Asked Questions

What is the IUPAC name of (E)-3-(dimethylamino)-2-(oxane-4-carbonyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(dimethylamino)-2-(oxane-4-carbonyl)prop-2-enoic acid (CID 66795797) is (E)-3-(dimethylamino)-2-(oxane-4-carbonyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(dimethylamino)-2-(oxane-4-carbonyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(dimethylamino)-2-(oxane-4-carbonyl)prop-2-enoic acid is CN(C)/C=C(/C(=O)O)C(=O)C1CCOCC1.
What is the InChIKey of (E)-3-(dimethylamino)-2-(oxane-4-carbonyl)prop-2-enoic acid?
The InChIKey is CVTCYCCHJCXTKD-VQHVLOKHSA-N. The full InChI is InChI=1S/C11H17NO4/c1-12(2)7-9(11(14)15)10(13)8-3-5-16-6-4-8/h7-8H,3-6H2,1-2H3,(H,14,15)/b9-7+.
What are the key properties of (E)-3-(dimethylamino)-2-(oxane-4-carbonyl)prop-2-enoic acid?
(E)-3-(dimethylamino)-2-(oxane-4-carbonyl)prop-2-enoic acid has a molecular weight of 227.26 g/mol, XLogP of 0.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(dimethylamino)-2-(oxane-4-carbonyl)prop-2-enoic acid is sourced from PubChem (CID 66795797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).