ethyl 2-methylidene-4-(oxiran-2-yl)butanoate

C9H14O3 — CID 87453977

IUPACethyl 2-methylidene-4-(oxiran-2-yl)butanoate
SMILESC=C(CCC1CO1)C(=O)OCC
InChIInChI=1S/C9H14O3/c1-3-11-9(10)7(2)4-5-8-6-12-8/h8H,2-6H2,1H3
InChIKeyDPXKPEAYKXORQV-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.28
Rot. Bonds5

About ethyl 2-methylidene-4-(oxiran-2-yl)butanoate

ethyl 2-methylidene-4-(oxiran-2-yl)butanoate (PubChem CID 87453977) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is ethyl 2-methylidene-4-(oxiran-2-yl)butanoate.

Molecular Properties

Compound Nameethyl 2-methylidene-4-(oxiran-2-yl)butanoate
PubChem CID87453977
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Nameethyl 2-methylidene-4-(oxiran-2-yl)butanoate
SMILESC=C(CCC1CO1)C(=O)OCC
InChIInChI=1S/C9H14O3/c1-3-11-9(10)7(2)4-5-8-6-12-8/h8H,2-6H2,1H3
InChIKeyDPXKPEAYKXORQV-UHFFFAOYSA-N
XLogP1.28
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
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 ethyl 2-methylidene-4-(oxiran-2-yl)butanoate?
The IUPAC name of ethyl 2-methylidene-4-(oxiran-2-yl)butanoate (CID 87453977) is ethyl 2-methylidene-4-(oxiran-2-yl)butanoate.
What is the SMILES notation for ethyl 2-methylidene-4-(oxiran-2-yl)butanoate?
The canonical SMILES for ethyl 2-methylidene-4-(oxiran-2-yl)butanoate is C=C(CCC1CO1)C(=O)OCC.
What is the InChIKey of ethyl 2-methylidene-4-(oxiran-2-yl)butanoate?
The InChIKey is DPXKPEAYKXORQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-3-11-9(10)7(2)4-5-8-6-12-8/h8H,2-6H2,1H3.
What are the key properties of ethyl 2-methylidene-4-(oxiran-2-yl)butanoate?
ethyl 2-methylidene-4-(oxiran-2-yl)butanoate has a molecular weight of 170.21 g/mol, XLogP of 1.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methylidene-4-(oxiran-2-yl)butanoate is sourced from PubChem (CID 87453977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).