1-O-ethyl 5-O-methyl 2-(2-methylpropanimidoyl)pent-2-enedioate

C12H19NO4 — CID 90954526

IUPAC1-O-ethyl 5-O-methyl 2-(2-methylpropanimidoyl)pent-2-enedioate
SMILES[H]/N=C(/C(=CCC(=O)OC)C(=O)OCC)C(C)C
InChIInChI=1S/C12H19NO4/c1-5-17-12(15)9(11(13)8(2)3)6-7-10(14)16-4/h6,8,13H,5,7H2,1-4H3/b9-6?,13-11+
InChIKeyVWZPCDZKNUABAS-WASVPAFCSA-N
MW241.29 g/mol
LogP1.71
Rot. Bonds6

About 1-O-ethyl 5-O-methyl 2-(2-methylpropanimidoyl)pent-2-enedioate

1-O-ethyl 5-O-methyl 2-(2-methylpropanimidoyl)pent-2-enedioate (PubChem CID 90954526) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is 1-O-ethyl 5-O-methyl 2-(2-methylpropanimidoyl)pent-2-enedioate.

Molecular Properties

Compound Name1-O-ethyl 5-O-methyl 2-(2-methylpropanimidoyl)pent-2-enedioate
PubChem CID90954526
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name1-O-ethyl 5-O-methyl 2-(2-methylpropanimidoyl)pent-2-enedioate
SMILES[H]/N=C(/C(=CCC(=O)OC)C(=O)OCC)C(C)C
InChIInChI=1S/C12H19NO4/c1-5-17-12(15)9(11(13)8(2)3)6-7-10(14)16-4/h6,8,13H,5,7H2,1-4H3/b9-6?,13-11+
InChIKeyVWZPCDZKNUABAS-WASVPAFCSA-N
XLogP1.71
TPSA76.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Diethyl 4-ethanimidoylpent-2-enedioate
CID 90807613
5-O-ethyl 1-O-methyl 4-ethanimidoylpent-2-enedioate
CID 90903833
5-O-ethyl 1-O-methyl 4-pentanimidoylpent-2-enedioate
CID 91084240
1-O-ethyl 5-O-methyl 2-pentanimidoylpent-2-enedioate
CID 91527279
Ethyl 4-propanimidoylcyclobutene-1-carboxylate
CID 121480514
1-O-ethyl 5-O-methyl (Z)-2-pentanimidoylpent-2-enedioate
CID 123321592
methyl (2E)-2-ethylidene-3-iminopentanoate
CID 123524411
ethyl (Z)-2-ethanimidoylhex-2-enoate
CID 123762918
1-O-ethyl 5-O-methyl (Z)-2-ethanimidoylpent-2-enedioate
CID 123814699
Diethyl 2-ethanimidoylpent-2-enedioate
CID 124000313
ethyl (E)-4-imino-2-methylpent-2-enoate;2-methylpentane
CID 145436297
ethyl (2E)-2-(1-aminoethylidene)-3-imino-4-methylpentanoate;molecular hydrogen
CID 145548654

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 5-O-methyl 2-(2-methylpropanimidoyl)pent-2-enedioate?
The IUPAC name of 1-O-ethyl 5-O-methyl 2-(2-methylpropanimidoyl)pent-2-enedioate (CID 90954526) is 1-O-ethyl 5-O-methyl 2-(2-methylpropanimidoyl)pent-2-enedioate.
What is the SMILES notation for 1-O-ethyl 5-O-methyl 2-(2-methylpropanimidoyl)pent-2-enedioate?
The canonical SMILES for 1-O-ethyl 5-O-methyl 2-(2-methylpropanimidoyl)pent-2-enedioate is [H]/N=C(/C(=CCC(=O)OC)C(=O)OCC)C(C)C.
What is the InChIKey of 1-O-ethyl 5-O-methyl 2-(2-methylpropanimidoyl)pent-2-enedioate?
The InChIKey is VWZPCDZKNUABAS-WASVPAFCSA-N. The full InChI is InChI=1S/C12H19NO4/c1-5-17-12(15)9(11(13)8(2)3)6-7-10(14)16-4/h6,8,13H,5,7H2,1-4H3/b9-6?,13-11+.
What are the key properties of 1-O-ethyl 5-O-methyl 2-(2-methylpropanimidoyl)pent-2-enedioate?
1-O-ethyl 5-O-methyl 2-(2-methylpropanimidoyl)pent-2-enedioate has a molecular weight of 241.29 g/mol, XLogP of 1.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 5-O-methyl 2-(2-methylpropanimidoyl)pent-2-enedioate is sourced from PubChem (CID 90954526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).