[2,2-bis(hydroxymethyl)-3-(oxiran-2-ylmethoxy)propyl] 2-methylprop-2-enoate

C12H20O6 — CID 89388463

IUPAC[2,2-bis(hydroxymethyl)-3-(oxiran-2-ylmethoxy)propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(CO)(CO)COCC1CO1
InChIInChI=1S/C12H20O6/c1-9(2)11(15)18-8-12(5-13,6-14)7-16-3-10-4-17-10/h10,13-14H,1,3-8H2,2H3
InChIKeyDNAWGRVCIOCCFC-UHFFFAOYSA-N
MW260.29 g/mol
LogP-0.51
Rot. Bonds9

About [2,2-bis(hydroxymethyl)-3-(oxiran-2-ylmethoxy)propyl] 2-methylprop-2-enoate

[2,2-bis(hydroxymethyl)-3-(oxiran-2-ylmethoxy)propyl] 2-methylprop-2-enoate (PubChem CID 89388463) has the molecular formula C12H20O6 and a molecular weight of 260.29 g/mol. Its IUPAC name is [2,2-bis(hydroxymethyl)-3-(oxiran-2-ylmethoxy)propyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2,2-bis(hydroxymethyl)-3-(oxiran-2-ylmethoxy)propyl] 2-methylprop-2-enoate
PubChem CID89388463
Molecular FormulaC12H20O6
Molecular Weight260.29 g/mol
Exact Mass260.13
IUPAC Name[2,2-bis(hydroxymethyl)-3-(oxiran-2-ylmethoxy)propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(CO)(CO)COCC1CO1
InChIInChI=1S/C12H20O6/c1-9(2)11(15)18-8-12(5-13,6-14)7-16-3-10-4-17-10/h10,13-14H,1,3-8H2,2H3
InChIKeyDNAWGRVCIOCCFC-UHFFFAOYSA-N
XLogP-0.51
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 [2,2-bis(hydroxymethyl)-3-(oxiran-2-ylmethoxy)propyl] 2-methylprop-2-enoate?
The IUPAC name of [2,2-bis(hydroxymethyl)-3-(oxiran-2-ylmethoxy)propyl] 2-methylprop-2-enoate (CID 89388463) is [2,2-bis(hydroxymethyl)-3-(oxiran-2-ylmethoxy)propyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2,2-bis(hydroxymethyl)-3-(oxiran-2-ylmethoxy)propyl] 2-methylprop-2-enoate?
The canonical SMILES for [2,2-bis(hydroxymethyl)-3-(oxiran-2-ylmethoxy)propyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(CO)(CO)COCC1CO1.
What is the InChIKey of [2,2-bis(hydroxymethyl)-3-(oxiran-2-ylmethoxy)propyl] 2-methylprop-2-enoate?
The InChIKey is DNAWGRVCIOCCFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O6/c1-9(2)11(15)18-8-12(5-13,6-14)7-16-3-10-4-17-10/h10,13-14H,1,3-8H2,2H3.
What are the key properties of [2,2-bis(hydroxymethyl)-3-(oxiran-2-ylmethoxy)propyl] 2-methylprop-2-enoate?
[2,2-bis(hydroxymethyl)-3-(oxiran-2-ylmethoxy)propyl] 2-methylprop-2-enoate has a molecular weight of 260.29 g/mol, XLogP of -0.51, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-bis(hydroxymethyl)-3-(oxiran-2-ylmethoxy)propyl] 2-methylprop-2-enoate is sourced from PubChem (CID 89388463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).