(E)-3-(dimethylamino)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)prop-2-en-1-one

C10H17NO3 — CID 59177998

IUPAC(E)-3-(dimethylamino)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)prop-2-en-1-one
SMILESCN(C)/C=C/C(=O)C1COC(C)(C)O1
InChIInChI=1S/C10H17NO3/c1-10(2)13-7-9(14-10)8(12)5-6-11(3)4/h5-6,9H,7H2,1-4H3/b6-5+
InChIKeyQWAGDQVCXLNPJI-AATRIKPKSA-N
MW199.25 g/mol
LogP0.78
Rot. Bonds3

About (E)-3-(dimethylamino)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)prop-2-en-1-one

(E)-3-(dimethylamino)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)prop-2-en-1-one (PubChem CID 59177998) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is (E)-3-(dimethylamino)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(dimethylamino)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)prop-2-en-1-one
PubChem CID59177998
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name(E)-3-(dimethylamino)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)prop-2-en-1-one
SMILESCN(C)/C=C/C(=O)C1COC(C)(C)O1
InChIInChI=1S/C10H17NO3/c1-10(2)13-7-9(14-10)8(12)5-6-11(3)4/h5-6,9H,7H2,1-4H3/b6-5+
InChIKeyQWAGDQVCXLNPJI-AATRIKPKSA-N
XLogP0.78
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(dimethylamino)-1-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-one
CID 101272679
(E)-3-(dimethylamino)-1-[(4R,5R)-5-[(E)-3-(dimethylamino)prop-2-enoyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-one
CID 54754006
2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
CID 10909699
2,2-dimethyl-1,3-dioxolane-4-carboxylic acid;hydrochloride
CID 69349368
potassium;(4R)-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid;hydride
CID 173083628
ethyl (E)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-4-oxobut-2-enoate
CID 132576255
methyl 2,2-dimethyl-(4,5-13C2)1,3-dioxolane-4-carboxylate
CID 169439042
3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N,N-diethyl-3-oxopropanamide
CID 23240176
(E)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylbut-2-enoic acid
CID 68635756
(E)-3-(dimethylamino)-1-[(2S,3R)-2,3-dimethyloxiran-2-yl]prop-2-en-1-one
CID 7019401
(2R)-1,2-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethanone
CID 11276964
1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylbutan-1-one
CID 130410565

Frequently Asked Questions

What is the IUPAC name of (E)-3-(dimethylamino)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(dimethylamino)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)prop-2-en-1-one (CID 59177998) is (E)-3-(dimethylamino)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(dimethylamino)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(dimethylamino)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)prop-2-en-1-one is CN(C)/C=C/C(=O)C1COC(C)(C)O1.
What is the InChIKey of (E)-3-(dimethylamino)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)prop-2-en-1-one?
The InChIKey is QWAGDQVCXLNPJI-AATRIKPKSA-N. The full InChI is InChI=1S/C10H17NO3/c1-10(2)13-7-9(14-10)8(12)5-6-11(3)4/h5-6,9H,7H2,1-4H3/b6-5+.
What are the key properties of (E)-3-(dimethylamino)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)prop-2-en-1-one?
(E)-3-(dimethylamino)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)prop-2-en-1-one has a molecular weight of 199.25 g/mol, XLogP of 0.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(dimethylamino)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)prop-2-en-1-one is sourced from PubChem (CID 59177998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).