dimethyl 2-(2,2-dimethyl-3-methyliminopropylidene)propanedioate

C11H17NO4 — CID 10443728

IUPACdimethyl 2-(2,2-dimethyl-3-methyliminopropylidene)propanedioate
SMILESC/N=C/C(C)(C)C=C(C(=O)OC)C(=O)OC
InChIInChI=1S/C11H17NO4/c1-11(2,7-12-3)6-8(9(13)15-4)10(14)16-5/h6-7H,1-5H3/b12-7+
InChIKeyLOTLKCMMNQXBFR-KPKJPENVSA-N
MW227.26 g/mol
LogP0.99
Rot. Bonds4

About dimethyl 2-(2,2-dimethyl-3-methyliminopropylidene)propanedioate

dimethyl 2-(2,2-dimethyl-3-methyliminopropylidene)propanedioate (PubChem CID 10443728) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is dimethyl 2-(2,2-dimethyl-3-methyliminopropylidene)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(2,2-dimethyl-3-methyliminopropylidene)propanedioate
PubChem CID10443728
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Namedimethyl 2-(2,2-dimethyl-3-methyliminopropylidene)propanedioate
SMILESC/N=C/C(C)(C)C=C(C(=O)OC)C(=O)OC
InChIInChI=1S/C11H17NO4/c1-11(2,7-12-3)6-8(9(13)15-4)10(14)16-5/h6-7H,1-5H3/b12-7+
InChIKeyLOTLKCMMNQXBFR-KPKJPENVSA-N
XLogP0.99
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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

methyl (2Z)-2-ethylidene-4,4-dimethyl-3-oxopentanoate
CID 90225162
dimethyl oxalate
CID 11120
methyl (Z)-2-chloro-4,4-dimethylpent-2-enoate
CID 72723335
(4-methoxy-3-methoxycarbonyl-4-oxobut-2-enyl)-dimethylsulfanium
CID 139727571
dimethyl 2-(formyloxymethylidene)propanedioate
CID 54473959
2,2-dimethyl-3-methyliminopropanamide
CID 123908359
dimethyl oxalate;hydrochloride
CID 172754902
methyl 3-amino-2-(methyliminomethyl)prop-2-enoate
CID 152783234
dimethyl 2-but-2-ynylidenepropanedioate
CID 162368563
dimethyl 2-[(2-bromophenyl)methylidene]propanedioate
CID 121015852
dimethyl 2-(hydroxymethoxymethylidene)propanedioate
CID 153407032
dimethyl (3E)-2-(dimethoxymethylidene)-3-ethylidenebutanedioate
CID 10890133

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(2,2-dimethyl-3-methyliminopropylidene)propanedioate?
The IUPAC name of dimethyl 2-(2,2-dimethyl-3-methyliminopropylidene)propanedioate (CID 10443728) is dimethyl 2-(2,2-dimethyl-3-methyliminopropylidene)propanedioate.
What is the SMILES notation for dimethyl 2-(2,2-dimethyl-3-methyliminopropylidene)propanedioate?
The canonical SMILES for dimethyl 2-(2,2-dimethyl-3-methyliminopropylidene)propanedioate is C/N=C/C(C)(C)C=C(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-(2,2-dimethyl-3-methyliminopropylidene)propanedioate?
The InChIKey is LOTLKCMMNQXBFR-KPKJPENVSA-N. The full InChI is InChI=1S/C11H17NO4/c1-11(2,7-12-3)6-8(9(13)15-4)10(14)16-5/h6-7H,1-5H3/b12-7+.
What are the key properties of dimethyl 2-(2,2-dimethyl-3-methyliminopropylidene)propanedioate?
dimethyl 2-(2,2-dimethyl-3-methyliminopropylidene)propanedioate has a molecular weight of 227.26 g/mol, XLogP of 0.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(2,2-dimethyl-3-methyliminopropylidene)propanedioate is sourced from PubChem (CID 10443728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).