1-O-ethyl 3-O-methyl 2-methylidenepropanedioate

C7H10O4 — CID 12548517

IUPAC1-O-ethyl 3-O-methyl 2-methylidenepropanedioate
SMILESC=C(C(=O)OC)C(=O)OCC
InChIInChI=1S/C7H10O4/c1-4-11-7(9)5(2)6(8)10-3/h2,4H2,1,3H3
InChIKeyROEJTVNKSSSJHI-UHFFFAOYSA-N
MW158.15 g/mol
LogP0.28
Rot. Bonds3

About 1-O-ethyl 3-O-methyl 2-methylidenepropanedioate

1-O-ethyl 3-O-methyl 2-methylidenepropanedioate (PubChem CID 12548517) has the molecular formula C7H10O4 and a molecular weight of 158.15 g/mol. Its IUPAC name is 1-O-ethyl 3-O-methyl 2-methylidenepropanedioate.

Molecular Properties

Compound Name1-O-ethyl 3-O-methyl 2-methylidenepropanedioate
PubChem CID12548517
Molecular FormulaC7H10O4
Molecular Weight158.15 g/mol
Exact Mass158.06
IUPAC Name1-O-ethyl 3-O-methyl 2-methylidenepropanedioate
SMILESC=C(C(=O)OC)C(=O)OCC
InChIInChI=1S/C7H10O4/c1-4-11-7(9)5(2)6(8)10-3/h2,4H2,1,3H3
InChIKeyROEJTVNKSSSJHI-UHFFFAOYSA-N
XLogP0.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.15
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 3-O-methyl 2-methylidenepropanedioate?
The IUPAC name of 1-O-ethyl 3-O-methyl 2-methylidenepropanedioate (CID 12548517) is 1-O-ethyl 3-O-methyl 2-methylidenepropanedioate.
What is the SMILES notation for 1-O-ethyl 3-O-methyl 2-methylidenepropanedioate?
The canonical SMILES for 1-O-ethyl 3-O-methyl 2-methylidenepropanedioate is C=C(C(=O)OC)C(=O)OCC.
What is the InChIKey of 1-O-ethyl 3-O-methyl 2-methylidenepropanedioate?
The InChIKey is ROEJTVNKSSSJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O4/c1-4-11-7(9)5(2)6(8)10-3/h2,4H2,1,3H3.
What are the key properties of 1-O-ethyl 3-O-methyl 2-methylidenepropanedioate?
1-O-ethyl 3-O-methyl 2-methylidenepropanedioate has a molecular weight of 158.15 g/mol, XLogP of 0.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 3-O-methyl 2-methylidenepropanedioate is sourced from PubChem (CID 12548517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).