1-O-methyl 4-O-[2-(prop-2-enoylamino)ethyl] 2,3-dimethylbutanedioate

C12H19NO5 — CID 87157244

IUPAC1-O-methyl 4-O-[2-(prop-2-enoylamino)ethyl] 2,3-dimethylbutanedioate
SMILESC=CC(=O)NCCOC(=O)C(C)C(C)C(=O)OC
InChIInChI=1S/C12H19NO5/c1-5-10(14)13-6-7-18-12(16)9(3)8(2)11(15)17-4/h5,8-9H,1,6-7H2,2-4H3,(H,13,14)
InChIKeyOVAMGPZNICKJFN-UHFFFAOYSA-N
MW257.29 g/mol
LogP0.28
Rot. Bonds7

About 1-O-methyl 4-O-[2-(prop-2-enoylamino)ethyl] 2,3-dimethylbutanedioate

1-O-methyl 4-O-[2-(prop-2-enoylamino)ethyl] 2,3-dimethylbutanedioate (PubChem CID 87157244) has the molecular formula C12H19NO5 and a molecular weight of 257.29 g/mol. Its IUPAC name is 1-O-methyl 4-O-[2-(prop-2-enoylamino)ethyl] 2,3-dimethylbutanedioate.

Molecular Properties

Compound Name1-O-methyl 4-O-[2-(prop-2-enoylamino)ethyl] 2,3-dimethylbutanedioate
PubChem CID87157244
Molecular FormulaC12H19NO5
Molecular Weight257.29 g/mol
Exact Mass257.13
IUPAC Name1-O-methyl 4-O-[2-(prop-2-enoylamino)ethyl] 2,3-dimethylbutanedioate
SMILESC=CC(=O)NCCOC(=O)C(C)C(C)C(=O)OC
InChIInChI=1S/C12H19NO5/c1-5-10(14)13-6-7-18-12(16)9(3)8(2)11(15)17-4/h5,8-9H,1,6-7H2,2-4H3,(H,13,14)
InChIKeyOVAMGPZNICKJFN-UHFFFAOYSA-N
XLogP0.28
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 4-O-[2-(prop-2-enoylamino)ethyl] 2,3-dimethylbutanedioate?
The IUPAC name of 1-O-methyl 4-O-[2-(prop-2-enoylamino)ethyl] 2,3-dimethylbutanedioate (CID 87157244) is 1-O-methyl 4-O-[2-(prop-2-enoylamino)ethyl] 2,3-dimethylbutanedioate.
What is the SMILES notation for 1-O-methyl 4-O-[2-(prop-2-enoylamino)ethyl] 2,3-dimethylbutanedioate?
The canonical SMILES for 1-O-methyl 4-O-[2-(prop-2-enoylamino)ethyl] 2,3-dimethylbutanedioate is C=CC(=O)NCCOC(=O)C(C)C(C)C(=O)OC.
What is the InChIKey of 1-O-methyl 4-O-[2-(prop-2-enoylamino)ethyl] 2,3-dimethylbutanedioate?
The InChIKey is OVAMGPZNICKJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO5/c1-5-10(14)13-6-7-18-12(16)9(3)8(2)11(15)17-4/h5,8-9H,1,6-7H2,2-4H3,(H,13,14).
What are the key properties of 1-O-methyl 4-O-[2-(prop-2-enoylamino)ethyl] 2,3-dimethylbutanedioate?
1-O-methyl 4-O-[2-(prop-2-enoylamino)ethyl] 2,3-dimethylbutanedioate has a molecular weight of 257.29 g/mol, XLogP of 0.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 4-O-[2-(prop-2-enoylamino)ethyl] 2,3-dimethylbutanedioate is sourced from PubChem (CID 87157244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).