dimethyl 2-[(E)-3-(dimethylamino)-2-methylprop-2-enylidene]propanedioate;dimethyl 2-(2-methyl-3-oxopropyl)propanedioate

C20H31NO9 — CID 160586240

IUPACdimethyl 2-[(E)-3-(dimethylamino)-2-methylprop-2-enylidene]propanedioate;dimethyl 2-(2-methyl-3-oxopropyl)propanedioate
SMILESCOC(=O)C(=C/C(C)=C/N(C)C)C(=O)OC.COC(=O)C(CC(C)C=O)C(=O)OC
InChIInChI=1S/C11H17NO4.C9H14O5/c1-8(7-12(2)3)6-9(10(13)15-4)11(14)16-5;1-6(5-10)4-7(8(11)13-2)9(12)14-3/h6-7H,1-5H3;5-7H,4H2,1-3H3/b8-7+;
InChIKeyRCKSCENTBZFSJC-USRGLUTNSA-N
MW429.47 g/mol
LogP0.90
Rot. Bonds9

About dimethyl 2-[(E)-3-(dimethylamino)-2-methylprop-2-enylidene]propanedioate;dimethyl 2-(2-methyl-3-oxopropyl)propanedioate

dimethyl 2-[(E)-3-(dimethylamino)-2-methylprop-2-enylidene]propanedioate;dimethyl 2-(2-methyl-3-oxopropyl)propanedioate (PubChem CID 160586240) has the molecular formula C20H31NO9 and a molecular weight of 429.47 g/mol. Its IUPAC name is dimethyl 2-[(E)-3-(dimethylamino)-2-methylprop-2-enylidene]propanedioate;dimethyl 2-(2-methyl-3-oxopropyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(E)-3-(dimethylamino)-2-methylprop-2-enylidene]propanedioate;dimethyl 2-(2-methyl-3-oxopropyl)propanedioate
PubChem CID160586240
Molecular FormulaC20H31NO9
Molecular Weight429.47 g/mol
Exact Mass429.20
IUPAC Namedimethyl 2-[(E)-3-(dimethylamino)-2-methylprop-2-enylidene]propanedioate;dimethyl 2-(2-methyl-3-oxopropyl)propanedioate
SMILESCOC(=O)C(=C/C(C)=C/N(C)C)C(=O)OC.COC(=O)C(CC(C)C=O)C(=O)OC
InChIInChI=1S/C11H17NO4.C9H14O5/c1-8(7-12(2)3)6-9(10(13)15-4)11(14)16-5;1-6(5-10)4-7(8(11)13-2)9(12)14-3/h6-7H,1-5H3;5-7H,4H2,1-3H3/b8-7+;
InChIKeyRCKSCENTBZFSJC-USRGLUTNSA-N
XLogP0.90
TPSA125.51 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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

methyl (2E)-2-(dimethylaminomethylidene)-4-methyl-3-oxopentanoate
CID 75481592
methyl 2-(dimethylaminomethylidene)-3-oxobutanoate
CID 53395488
methyl 2-(dimethylaminomethylidene)-5-methyl-3-oxohexanoate
CID 76640640
dimethyl 3-[(E)-3-(dimethylamino)-2-methylprop-2-enylidene]pentanedioate
CID 89299377
methyl (2Z)-2-(dimethylaminomethylidene)-5,5-difluoro-4-methyl-3-oxoheptanoate
CID 174615766
methyl (3Z)-3-(dimethylaminomethylidene)-5-methyl-2,4-dioxohexanoate
CID 168980029
(Z)-5-(dimethylamino)-4-methoxycarbonyl-3-oxopent-4-enoic acid
CID 175545207
methyl 2-acetyl-7-(dimethylamino)-4-methylhepta-2,4,6-trienoate
CID 76836198
dimethyl (2E,3E)-2-(dimethylaminomethylidene)-3-(2-oxopentylidene)butanedioate
CID 135072895
dimethyl (2R,4R)-2,4-diacetylpentanedioate
CID 131845070
dimethyl (2Z,5Z)-2,5-bis(dimethylaminomethylidene)hexanedioate
CID 177404610
methyl (2Z)-2-(dimethylaminomethylidene)butanoate
CID 118430664

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(E)-3-(dimethylamino)-2-methylprop-2-enylidene]propanedioate;dimethyl 2-(2-methyl-3-oxopropyl)propanedioate?
The IUPAC name of dimethyl 2-[(E)-3-(dimethylamino)-2-methylprop-2-enylidene]propanedioate;dimethyl 2-(2-methyl-3-oxopropyl)propanedioate (CID 160586240) is dimethyl 2-[(E)-3-(dimethylamino)-2-methylprop-2-enylidene]propanedioate;dimethyl 2-(2-methyl-3-oxopropyl)propanedioate.
What is the SMILES notation for dimethyl 2-[(E)-3-(dimethylamino)-2-methylprop-2-enylidene]propanedioate;dimethyl 2-(2-methyl-3-oxopropyl)propanedioate?
The canonical SMILES for dimethyl 2-[(E)-3-(dimethylamino)-2-methylprop-2-enylidene]propanedioate;dimethyl 2-(2-methyl-3-oxopropyl)propanedioate is COC(=O)C(=C/C(C)=C/N(C)C)C(=O)OC.COC(=O)C(CC(C)C=O)C(=O)OC.
What is the InChIKey of dimethyl 2-[(E)-3-(dimethylamino)-2-methylprop-2-enylidene]propanedioate;dimethyl 2-(2-methyl-3-oxopropyl)propanedioate?
The InChIKey is RCKSCENTBZFSJC-USRGLUTNSA-N. The full InChI is InChI=1S/C11H17NO4.C9H14O5/c1-8(7-12(2)3)6-9(10(13)15-4)11(14)16-5;1-6(5-10)4-7(8(11)13-2)9(12)14-3/h6-7H,1-5H3;5-7H,4H2,1-3H3/b8-7+;.
What are the key properties of dimethyl 2-[(E)-3-(dimethylamino)-2-methylprop-2-enylidene]propanedioate;dimethyl 2-(2-methyl-3-oxopropyl)propanedioate?
dimethyl 2-[(E)-3-(dimethylamino)-2-methylprop-2-enylidene]propanedioate;dimethyl 2-(2-methyl-3-oxopropyl)propanedioate has a molecular weight of 429.47 g/mol, XLogP of 0.90, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(E)-3-(dimethylamino)-2-methylprop-2-enylidene]propanedioate;dimethyl 2-(2-methyl-3-oxopropyl)propanedioate is sourced from PubChem (CID 160586240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).