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

C10H16O3 — CID 54119625

IUPACpropyl 2-methylidene-4-(oxiran-2-yl)butanoate
SMILESC=C(CCC1CO1)C(=O)OCCC
InChIInChI=1S/C10H16O3/c1-3-6-12-10(11)8(2)4-5-9-7-13-9/h9H,2-7H2,1H3
InChIKeyNMSSJVUQSHZZPU-UHFFFAOYSA-N
MW184.23 g/mol
LogP1.67
Rot. Bonds6

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

propyl 2-methylidene-4-(oxiran-2-yl)butanoate (PubChem CID 54119625) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is propyl 2-methylidene-4-(oxiran-2-yl)butanoate.

Molecular Properties

Compound Namepropyl 2-methylidene-4-(oxiran-2-yl)butanoate
PubChem CID54119625
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Namepropyl 2-methylidene-4-(oxiran-2-yl)butanoate
SMILESC=C(CCC1CO1)C(=O)OCCC
InChIInChI=1S/C10H16O3/c1-3-6-12-10(11)8(2)4-5-9-7-13-9/h9H,2-7H2,1H3
InChIKeyNMSSJVUQSHZZPU-UHFFFAOYSA-N
XLogP1.67
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.67
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 propyl 2-methylidene-4-(oxiran-2-yl)butanoate?
The IUPAC name of propyl 2-methylidene-4-(oxiran-2-yl)butanoate (CID 54119625) is propyl 2-methylidene-4-(oxiran-2-yl)butanoate.
What is the SMILES notation for propyl 2-methylidene-4-(oxiran-2-yl)butanoate?
The canonical SMILES for propyl 2-methylidene-4-(oxiran-2-yl)butanoate is C=C(CCC1CO1)C(=O)OCCC.
What is the InChIKey of propyl 2-methylidene-4-(oxiran-2-yl)butanoate?
The InChIKey is NMSSJVUQSHZZPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-3-6-12-10(11)8(2)4-5-9-7-13-9/h9H,2-7H2,1H3.
What are the key properties of propyl 2-methylidene-4-(oxiran-2-yl)butanoate?
propyl 2-methylidene-4-(oxiran-2-yl)butanoate has a molecular weight of 184.23 g/mol, XLogP of 1.67, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-methylidene-4-(oxiran-2-yl)butanoate is sourced from PubChem (CID 54119625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).