ethenyl 3-ethoxy-2-methylidenebutanoate

C9H14O3 — CID 135144935

IUPACethenyl 3-ethoxy-2-methylidenebutanoate
SMILESC=COC(=O)C(=C)C(C)OCC
InChIInChI=1S/C9H14O3/c1-5-11-8(4)7(3)9(10)12-6-2/h6,8H,2-3,5H2,1,4H3
InChIKeyULGMPEARLQRXPK-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.65
Rot. Bonds5

About ethenyl 3-ethoxy-2-methylidenebutanoate

ethenyl 3-ethoxy-2-methylidenebutanoate (PubChem CID 135144935) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is ethenyl 3-ethoxy-2-methylidenebutanoate.

Molecular Properties

Compound Nameethenyl 3-ethoxy-2-methylidenebutanoate
PubChem CID135144935
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Nameethenyl 3-ethoxy-2-methylidenebutanoate
SMILESC=COC(=O)C(=C)C(C)OCC
InChIInChI=1S/C9H14O3/c1-5-11-8(4)7(3)9(10)12-6-2/h6,8H,2-3,5H2,1,4H3
InChIKeyULGMPEARLQRXPK-UHFFFAOYSA-N
XLogP1.65
TPSA35.53 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 ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethenyl 3-ethoxy-2-methylidenebutanoate?
The IUPAC name of ethenyl 3-ethoxy-2-methylidenebutanoate (CID 135144935) is ethenyl 3-ethoxy-2-methylidenebutanoate.
What is the SMILES notation for ethenyl 3-ethoxy-2-methylidenebutanoate?
The canonical SMILES for ethenyl 3-ethoxy-2-methylidenebutanoate is C=COC(=O)C(=C)C(C)OCC.
What is the InChIKey of ethenyl 3-ethoxy-2-methylidenebutanoate?
The InChIKey is ULGMPEARLQRXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-5-11-8(4)7(3)9(10)12-6-2/h6,8H,2-3,5H2,1,4H3.
What are the key properties of ethenyl 3-ethoxy-2-methylidenebutanoate?
ethenyl 3-ethoxy-2-methylidenebutanoate has a molecular weight of 170.21 g/mol, XLogP of 1.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl 3-ethoxy-2-methylidenebutanoate is sourced from PubChem (CID 135144935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).