1-O-(dimethylcarbamoyl) 4-O-methyl (E)-2-methylbut-2-enedioate

C9H13NO5 — CID 160975719

IUPAC1-O-(dimethylcarbamoyl) 4-O-methyl (E)-2-methylbut-2-enedioate
SMILESCOC(=O)/C=C(\C)C(=O)OC(=O)N(C)C
InChIInChI=1S/C9H13NO5/c1-6(5-7(11)14-4)8(12)15-9(13)10(2)3/h5H,1-4H3/b6-5+
InChIKeySYVLGXMSGFUYJP-AATRIKPKSA-N
MW215.20 g/mol
LogP0.33
Rot. Bonds2

About 1-O-(dimethylcarbamoyl) 4-O-methyl (E)-2-methylbut-2-enedioate

1-O-(dimethylcarbamoyl) 4-O-methyl (E)-2-methylbut-2-enedioate (PubChem CID 160975719) has the molecular formula C9H13NO5 and a molecular weight of 215.20 g/mol. Its IUPAC name is 1-O-(dimethylcarbamoyl) 4-O-methyl (E)-2-methylbut-2-enedioate.

Molecular Properties

Compound Name1-O-(dimethylcarbamoyl) 4-O-methyl (E)-2-methylbut-2-enedioate
PubChem CID160975719
Molecular FormulaC9H13NO5
Molecular Weight215.20 g/mol
Exact Mass215.08
IUPAC Name1-O-(dimethylcarbamoyl) 4-O-methyl (E)-2-methylbut-2-enedioate
SMILESCOC(=O)/C=C(\C)C(=O)OC(=O)N(C)C
InChIInChI=1S/C9H13NO5/c1-6(5-7(11)14-4)8(12)15-9(13)10(2)3/h5H,1-4H3/b6-5+
InChIKeySYVLGXMSGFUYJP-AATRIKPKSA-N
XLogP0.33
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.20
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-methylbut-2-enedioate
CID 12045
azane;dimethyl (E)-2-methylbut-2-enedioate
CID 139366978
methyl (2E)-3,4-dimethylpenta-2,4-dienoate
CID 12685430
4-O-ethyl 1-O-[(E)-4-methoxy-4-oxobut-2-enoyl] (E)-2-methylbut-2-enedioate
CID 146540945
4-oxopent-2-en-2-yl N,N-dimethylcarbamate
CID 57243563
methyl (Z)-3-methylpent-2-enoate
CID 12524083
(Z)-4-[(Z)-4-[(Z)-3-carboxy-2-methylprop-2-enoyl]oxy-3-methyl-4-oxobut-2-enoyl]oxy-3-methyl-4-oxobut-2-enoic acid
CID 87894319
methyl (E)-3-(2,2-dimethylhydrazinyl)but-2-enoate
CID 88630707
methyl 3-hydroxy-3-methoxyprop-2-enoate
CID 610944
methyl 3-hydroxybut-2-enoate
CID 54691070
methyl (Z)-3-acetyloxybut-2-enoate
CID 6437326
dimethyl 2-(bromomethyl)but-2-enedioate
CID 54512079

Frequently Asked Questions

What is the IUPAC name of 1-O-(dimethylcarbamoyl) 4-O-methyl (E)-2-methylbut-2-enedioate?
The IUPAC name of 1-O-(dimethylcarbamoyl) 4-O-methyl (E)-2-methylbut-2-enedioate (CID 160975719) is 1-O-(dimethylcarbamoyl) 4-O-methyl (E)-2-methylbut-2-enedioate.
What is the SMILES notation for 1-O-(dimethylcarbamoyl) 4-O-methyl (E)-2-methylbut-2-enedioate?
The canonical SMILES for 1-O-(dimethylcarbamoyl) 4-O-methyl (E)-2-methylbut-2-enedioate is COC(=O)/C=C(\C)C(=O)OC(=O)N(C)C.
What is the InChIKey of 1-O-(dimethylcarbamoyl) 4-O-methyl (E)-2-methylbut-2-enedioate?
The InChIKey is SYVLGXMSGFUYJP-AATRIKPKSA-N. The full InChI is InChI=1S/C9H13NO5/c1-6(5-7(11)14-4)8(12)15-9(13)10(2)3/h5H,1-4H3/b6-5+.
What are the key properties of 1-O-(dimethylcarbamoyl) 4-O-methyl (E)-2-methylbut-2-enedioate?
1-O-(dimethylcarbamoyl) 4-O-methyl (E)-2-methylbut-2-enedioate has a molecular weight of 215.20 g/mol, XLogP of 0.33, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(dimethylcarbamoyl) 4-O-methyl (E)-2-methylbut-2-enedioate is sourced from PubChem (CID 160975719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).