4-O-methyl 1-O-(2-oxo-1,3-dioxolan-4-yl) 2-methylidenebutanedioate

C9H10O7 — CID 19840677

IUPAC4-O-methyl 1-O-(2-oxo-1,3-dioxolan-4-yl) 2-methylidenebutanedioate
SMILESC=C(CC(=O)OC)C(=O)OC1COC(=O)O1
InChIInChI=1S/C9H10O7/c1-5(3-6(10)13-2)8(11)15-7-4-14-9(12)16-7/h7H,1,3-4H2,2H3
InChIKeyVHECNNWNZKYHOA-UHFFFAOYSA-N
MW230.17 g/mol
LogP0.14
Rot. Bonds4

About 4-O-methyl 1-O-(2-oxo-1,3-dioxolan-4-yl) 2-methylidenebutanedioate

4-O-methyl 1-O-(2-oxo-1,3-dioxolan-4-yl) 2-methylidenebutanedioate (PubChem CID 19840677) has the molecular formula C9H10O7 and a molecular weight of 230.17 g/mol. Its IUPAC name is 4-O-methyl 1-O-(2-oxo-1,3-dioxolan-4-yl) 2-methylidenebutanedioate.

Molecular Properties

Compound Name4-O-methyl 1-O-(2-oxo-1,3-dioxolan-4-yl) 2-methylidenebutanedioate
PubChem CID19840677
Molecular FormulaC9H10O7
Molecular Weight230.17 g/mol
Exact Mass230.04
IUPAC Name4-O-methyl 1-O-(2-oxo-1,3-dioxolan-4-yl) 2-methylidenebutanedioate
SMILESC=C(CC(=O)OC)C(=O)OC1COC(=O)O1
InChIInChI=1S/C9H10O7/c1-5(3-6(10)13-2)8(11)15-7-4-14-9(12)16-7/h7H,1,3-4H2,2H3
InChIKeyVHECNNWNZKYHOA-UHFFFAOYSA-N
XLogP0.14
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.17
LogP ≤ 50.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-O-methyl 1-O-(2-oxo-1,3-dioxolan-4-yl) 2-methylidenebutanedioate?
The IUPAC name of 4-O-methyl 1-O-(2-oxo-1,3-dioxolan-4-yl) 2-methylidenebutanedioate (CID 19840677) is 4-O-methyl 1-O-(2-oxo-1,3-dioxolan-4-yl) 2-methylidenebutanedioate.
What is the SMILES notation for 4-O-methyl 1-O-(2-oxo-1,3-dioxolan-4-yl) 2-methylidenebutanedioate?
The canonical SMILES for 4-O-methyl 1-O-(2-oxo-1,3-dioxolan-4-yl) 2-methylidenebutanedioate is C=C(CC(=O)OC)C(=O)OC1COC(=O)O1.
What is the InChIKey of 4-O-methyl 1-O-(2-oxo-1,3-dioxolan-4-yl) 2-methylidenebutanedioate?
The InChIKey is VHECNNWNZKYHOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O7/c1-5(3-6(10)13-2)8(11)15-7-4-14-9(12)16-7/h7H,1,3-4H2,2H3.
What are the key properties of 4-O-methyl 1-O-(2-oxo-1,3-dioxolan-4-yl) 2-methylidenebutanedioate?
4-O-methyl 1-O-(2-oxo-1,3-dioxolan-4-yl) 2-methylidenebutanedioate has a molecular weight of 230.17 g/mol, XLogP of 0.14, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-methyl 1-O-(2-oxo-1,3-dioxolan-4-yl) 2-methylidenebutanedioate is sourced from PubChem (CID 19840677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).