diethyl 2-(dimethylamino)-4-methylidenepentanedioate

C12H21NO4 — CID 121012578

IUPACdiethyl 2-(dimethylamino)-4-methylidenepentanedioate
SMILESC=C(CC(C(=O)OCC)N(C)C)C(=O)OCC
InChIInChI=1S/C12H21NO4/c1-6-16-11(14)9(3)8-10(13(4)5)12(15)17-7-2/h10H,3,6-8H2,1-2,4-5H3
InChIKeyGRXRLIPKZRGIIX-UHFFFAOYSA-N
MW243.30 g/mol
LogP0.99
Rot. Bonds7

About diethyl 2-(dimethylamino)-4-methylidenepentanedioate

diethyl 2-(dimethylamino)-4-methylidenepentanedioate (PubChem CID 121012578) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is diethyl 2-(dimethylamino)-4-methylidenepentanedioate.

Molecular Properties

Compound Namediethyl 2-(dimethylamino)-4-methylidenepentanedioate
PubChem CID121012578
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Namediethyl 2-(dimethylamino)-4-methylidenepentanedioate
SMILESC=C(CC(C(=O)OCC)N(C)C)C(=O)OCC
InChIInChI=1S/C12H21NO4/c1-6-16-11(14)9(3)8-10(13(4)5)12(15)17-7-2/h10H,3,6-8H2,1-2,4-5H3
InChIKeyGRXRLIPKZRGIIX-UHFFFAOYSA-N
XLogP0.99
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S)-2-(dimethylamino)butanoate
CID 51673671
ethyl 4-(difluoromethyl)-2-methylidenehexanoate
CID 89232660
1-O-ethyl 6-O-methyl 2-methylidene-4-pentylhexanedioate
CID 162408150
ethyl 2-[(2,2-dimethylhydrazinyl)methyl]prop-2-enoate
CID 103261017
ethyl 2-(hydroperoxymethyl)prop-2-enoate
CID 19795051
diethyl 2,3-bis(dimethylamino)butanedioate
CID 13493507
ethyl 2-(methoxymethyl)prop-2-enoate
CID 20770134
ethyl (2S)-2,6-bis(dimethylamino)hexanoate
CID 22213734
ethyl 2-methylideneicosanoate
CID 22336431
ethyl (4R)-4-hydroxy-2-methylidene-4-(4-methylphenyl)butanoate
CID 162411306
ethyl 2-methylidene-4,5-bis(2-methylprop-2-enoyloxy)pentanoate
CID 67882893
ethyl (4R)-4-hydroxy-2-methylidene-4-phenylbutanoate
CID 101053661

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(dimethylamino)-4-methylidenepentanedioate?
The IUPAC name of diethyl 2-(dimethylamino)-4-methylidenepentanedioate (CID 121012578) is diethyl 2-(dimethylamino)-4-methylidenepentanedioate.
What is the SMILES notation for diethyl 2-(dimethylamino)-4-methylidenepentanedioate?
The canonical SMILES for diethyl 2-(dimethylamino)-4-methylidenepentanedioate is C=C(CC(C(=O)OCC)N(C)C)C(=O)OCC.
What is the InChIKey of diethyl 2-(dimethylamino)-4-methylidenepentanedioate?
The InChIKey is GRXRLIPKZRGIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-6-16-11(14)9(3)8-10(13(4)5)12(15)17-7-2/h10H,3,6-8H2,1-2,4-5H3.
What are the key properties of diethyl 2-(dimethylamino)-4-methylidenepentanedioate?
diethyl 2-(dimethylamino)-4-methylidenepentanedioate has a molecular weight of 243.30 g/mol, XLogP of 0.99, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(dimethylamino)-4-methylidenepentanedioate is sourced from PubChem (CID 121012578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).