[1-hydroxy-3-(oxiran-2-ylmethoxy)propan-2-yl] prop-2-enoate

C9H14O5 — CID 88624989

IUPAC[1-hydroxy-3-(oxiran-2-ylmethoxy)propan-2-yl] prop-2-enoate
SMILESC=CC(=O)OC(CO)COCC1CO1
InChIInChI=1S/C9H14O5/c1-2-9(11)14-7(3-10)4-12-5-8-6-13-8/h2,7-8,10H,1,3-6H2
InChIKeyKGTJDZJORPUMLR-UHFFFAOYSA-N
MW202.21 g/mol
LogP-0.51
Rot. Bonds7

About [1-hydroxy-3-(oxiran-2-ylmethoxy)propan-2-yl] prop-2-enoate

[1-hydroxy-3-(oxiran-2-ylmethoxy)propan-2-yl] prop-2-enoate (PubChem CID 88624989) has the molecular formula C9H14O5 and a molecular weight of 202.21 g/mol. Its IUPAC name is [1-hydroxy-3-(oxiran-2-ylmethoxy)propan-2-yl] prop-2-enoate.

Molecular Properties

Compound Name[1-hydroxy-3-(oxiran-2-ylmethoxy)propan-2-yl] prop-2-enoate
PubChem CID88624989
Molecular FormulaC9H14O5
Molecular Weight202.21 g/mol
Exact Mass202.08
IUPAC Name[1-hydroxy-3-(oxiran-2-ylmethoxy)propan-2-yl] prop-2-enoate
SMILESC=CC(=O)OC(CO)COCC1CO1
InChIInChI=1S/C9H14O5/c1-2-9(11)14-7(3-10)4-12-5-8-6-13-8/h2,7-8,10H,1,3-6H2
InChIKeyKGTJDZJORPUMLR-UHFFFAOYSA-N
XLogP-0.51
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 5-0.51
H-Bond Donors ≤ 51
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-hydroxy-3-(oxiran-2-ylmethoxy)propan-2-yl] prop-2-enoate?
The IUPAC name of [1-hydroxy-3-(oxiran-2-ylmethoxy)propan-2-yl] prop-2-enoate (CID 88624989) is [1-hydroxy-3-(oxiran-2-ylmethoxy)propan-2-yl] prop-2-enoate.
What is the SMILES notation for [1-hydroxy-3-(oxiran-2-ylmethoxy)propan-2-yl] prop-2-enoate?
The canonical SMILES for [1-hydroxy-3-(oxiran-2-ylmethoxy)propan-2-yl] prop-2-enoate is C=CC(=O)OC(CO)COCC1CO1.
What is the InChIKey of [1-hydroxy-3-(oxiran-2-ylmethoxy)propan-2-yl] prop-2-enoate?
The InChIKey is KGTJDZJORPUMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O5/c1-2-9(11)14-7(3-10)4-12-5-8-6-13-8/h2,7-8,10H,1,3-6H2.
What are the key properties of [1-hydroxy-3-(oxiran-2-ylmethoxy)propan-2-yl] prop-2-enoate?
[1-hydroxy-3-(oxiran-2-ylmethoxy)propan-2-yl] prop-2-enoate has a molecular weight of 202.21 g/mol, XLogP of -0.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-3-(oxiran-2-ylmethoxy)propan-2-yl] prop-2-enoate is sourced from PubChem (CID 88624989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).