(E)-3-(dimethylamino)-1-(3,4,5-trimethyloxolan-2-yl)prop-2-en-1-one

C12H21NO2 — CID 18336852

IUPAC(E)-3-(dimethylamino)-1-(3,4,5-trimethyloxolan-2-yl)prop-2-en-1-one
SMILESCC1OC(C(=O)/C=C/N(C)C)C(C)C1C
InChIInChI=1S/C12H21NO2/c1-8-9(2)12(15-10(8)3)11(14)6-7-13(4)5/h6-10,12H,1-5H3/b7-6+
InChIKeyPXRVYXTYQMAYHW-VOTSOKGWSA-N
MW211.30 g/mol
LogP1.69
Rot. Bonds3

About (E)-3-(dimethylamino)-1-(3,4,5-trimethyloxolan-2-yl)prop-2-en-1-one

(E)-3-(dimethylamino)-1-(3,4,5-trimethyloxolan-2-yl)prop-2-en-1-one (PubChem CID 18336852) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is (E)-3-(dimethylamino)-1-(3,4,5-trimethyloxolan-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(dimethylamino)-1-(3,4,5-trimethyloxolan-2-yl)prop-2-en-1-one
PubChem CID18336852
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name(E)-3-(dimethylamino)-1-(3,4,5-trimethyloxolan-2-yl)prop-2-en-1-one
SMILESCC1OC(C(=O)/C=C/N(C)C)C(C)C1C
InChIInChI=1S/C12H21NO2/c1-8-9(2)12(15-10(8)3)11(14)6-7-13(4)5/h6-10,12H,1-5H3/b7-6+
InChIKeyPXRVYXTYQMAYHW-VOTSOKGWSA-N
XLogP1.69
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(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
(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-[(2S,3R)-2,3-dimethyloxiran-2-yl]prop-2-en-1-one
CID 7019401
(3S,5R,6R)-3,4-dihydroxy-5,6-dimethyloxane-2-carboxylic acid
CID 153382641
(E)-1-cyclobutyl-3-(dimethylamino)prop-2-en-1-one
CID 131242801
1,7-bis(dimethylamino)hepta-1,6-diene-3,4,5-trione
CID 57279560
(Z)-1-(dimethylamino)-5-methylhex-1-en-3-one
CID 131248590
(E)-3-(dimethylamino)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)prop-2-en-1-one
CID 59177998
4-methyloxetane-2,3-dicarboxylic acid
CID 89315137
(5R)-2,3,4,5,6-pentamethyloxane
CID 59269885
bis[(2R,3S)-3-methyloxiran-2-yl]methanone
CID 11804851
sodium;hydride;(2R,3R)-3-methyloxirane-2-carboxylic acid
CID 175249214

Frequently Asked Questions

What is the IUPAC name of (E)-3-(dimethylamino)-1-(3,4,5-trimethyloxolan-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(dimethylamino)-1-(3,4,5-trimethyloxolan-2-yl)prop-2-en-1-one (CID 18336852) is (E)-3-(dimethylamino)-1-(3,4,5-trimethyloxolan-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(dimethylamino)-1-(3,4,5-trimethyloxolan-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(dimethylamino)-1-(3,4,5-trimethyloxolan-2-yl)prop-2-en-1-one is CC1OC(C(=O)/C=C/N(C)C)C(C)C1C.
What is the InChIKey of (E)-3-(dimethylamino)-1-(3,4,5-trimethyloxolan-2-yl)prop-2-en-1-one?
The InChIKey is PXRVYXTYQMAYHW-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H21NO2/c1-8-9(2)12(15-10(8)3)11(14)6-7-13(4)5/h6-10,12H,1-5H3/b7-6+.
What are the key properties of (E)-3-(dimethylamino)-1-(3,4,5-trimethyloxolan-2-yl)prop-2-en-1-one?
(E)-3-(dimethylamino)-1-(3,4,5-trimethyloxolan-2-yl)prop-2-en-1-one has a molecular weight of 211.30 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(dimethylamino)-1-(3,4,5-trimethyloxolan-2-yl)prop-2-en-1-one is sourced from PubChem (CID 18336852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).