1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-methylidenepentanedioate

C10H14O5 — CID 18974167

IUPAC1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-methylidenepentanedioate
SMILESC=C(CCC(=O)OCC1CO1)C(=O)OC
InChIInChI=1S/C10H14O5/c1-7(10(12)13-2)3-4-9(11)15-6-8-5-14-8/h8H,1,3-6H2,2H3
InChIKeyGOQITELLNALMPD-UHFFFAOYSA-N
MW214.22 g/mol
LogP0.44
Rot. Bonds6

About 1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-methylidenepentanedioate

1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-methylidenepentanedioate (PubChem CID 18974167) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is 1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-methylidenepentanedioate.

Molecular Properties

Compound Name1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-methylidenepentanedioate
PubChem CID18974167
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Name1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-methylidenepentanedioate
SMILESC=C(CCC(=O)OCC1CO1)C(=O)OC
InChIInChI=1S/C10H14O5/c1-7(10(12)13-2)3-4-9(11)15-6-8-5-14-8/h8H,1,3-6H2,2H3
InChIKeyGOQITELLNALMPD-UHFFFAOYSA-N
XLogP0.44
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-methylidenepentanedioate?
The IUPAC name of 1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-methylidenepentanedioate (CID 18974167) is 1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-methylidenepentanedioate.
What is the SMILES notation for 1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-methylidenepentanedioate?
The canonical SMILES for 1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-methylidenepentanedioate is C=C(CCC(=O)OCC1CO1)C(=O)OC.
What is the InChIKey of 1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-methylidenepentanedioate?
The InChIKey is GOQITELLNALMPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O5/c1-7(10(12)13-2)3-4-9(11)15-6-8-5-14-8/h8H,1,3-6H2,2H3.
What are the key properties of 1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-methylidenepentanedioate?
1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-methylidenepentanedioate has a molecular weight of 214.22 g/mol, XLogP of 0.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-methylidenepentanedioate is sourced from PubChem (CID 18974167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).