oxiran-2-ylmethyl 2-methylpent-2-enoate

C9H14O3 — CID 57029570

IUPACoxiran-2-ylmethyl 2-methylpent-2-enoate
SMILESCCC=C(C)C(=O)OCC1CO1
InChIInChI=1S/C9H14O3/c1-3-4-7(2)9(10)12-6-8-5-11-8/h4,8H,3,5-6H2,1-2H3
InChIKeyKELAJNXOSWDWKF-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.28
Rot. Bonds4

About oxiran-2-ylmethyl 2-methylpent-2-enoate

oxiran-2-ylmethyl 2-methylpent-2-enoate (PubChem CID 57029570) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is oxiran-2-ylmethyl 2-methylpent-2-enoate.

Molecular Properties

Compound Nameoxiran-2-ylmethyl 2-methylpent-2-enoate
PubChem CID57029570
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Nameoxiran-2-ylmethyl 2-methylpent-2-enoate
SMILESCCC=C(C)C(=O)OCC1CO1
InChIInChI=1S/C9H14O3/c1-3-4-7(2)9(10)12-6-8-5-11-8/h4,8H,3,5-6H2,1-2H3
InChIKeyKELAJNXOSWDWKF-UHFFFAOYSA-N
XLogP1.28
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 oxiran-2-ylmethyl 2-methylpent-2-enoate?
The IUPAC name of oxiran-2-ylmethyl 2-methylpent-2-enoate (CID 57029570) is oxiran-2-ylmethyl 2-methylpent-2-enoate.
What is the SMILES notation for oxiran-2-ylmethyl 2-methylpent-2-enoate?
The canonical SMILES for oxiran-2-ylmethyl 2-methylpent-2-enoate is CCC=C(C)C(=O)OCC1CO1.
What is the InChIKey of oxiran-2-ylmethyl 2-methylpent-2-enoate?
The InChIKey is KELAJNXOSWDWKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-3-4-7(2)9(10)12-6-8-5-11-8/h4,8H,3,5-6H2,1-2H3.
What are the key properties of oxiran-2-ylmethyl 2-methylpent-2-enoate?
oxiran-2-ylmethyl 2-methylpent-2-enoate has a molecular weight of 170.21 g/mol, XLogP of 1.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxiran-2-ylmethyl 2-methylpent-2-enoate is sourced from PubChem (CID 57029570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).