ethyl 3-butoxy-3-ethoxy-2-methylprop-2-enoate

C12H22O4 — CID 57265889

IUPACethyl 3-butoxy-3-ethoxy-2-methylprop-2-enoate
SMILESCCCCOC(OCC)=C(C)C(=O)OCC
InChIInChI=1S/C12H22O4/c1-5-8-9-16-12(15-7-3)10(4)11(13)14-6-2/h5-9H2,1-4H3
InChIKeyYECLJIYVZRUVFX-UHFFFAOYSA-N
MW230.30 g/mol
LogP2.63
Rot. Bonds8

About ethyl 3-butoxy-3-ethoxy-2-methylprop-2-enoate

ethyl 3-butoxy-3-ethoxy-2-methylprop-2-enoate (PubChem CID 57265889) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is ethyl 3-butoxy-3-ethoxy-2-methylprop-2-enoate.

Molecular Properties

Compound Nameethyl 3-butoxy-3-ethoxy-2-methylprop-2-enoate
PubChem CID57265889
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Nameethyl 3-butoxy-3-ethoxy-2-methylprop-2-enoate
SMILESCCCCOC(OCC)=C(C)C(=O)OCC
InChIInChI=1S/C12H22O4/c1-5-8-9-16-12(15-7-3)10(4)11(13)14-6-2/h5-9H2,1-4H3
InChIKeyYECLJIYVZRUVFX-UHFFFAOYSA-N
XLogP2.63
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-butoxy-3-ethoxy-2-methylprop-2-enoate?
The IUPAC name of ethyl 3-butoxy-3-ethoxy-2-methylprop-2-enoate (CID 57265889) is ethyl 3-butoxy-3-ethoxy-2-methylprop-2-enoate.
What is the SMILES notation for ethyl 3-butoxy-3-ethoxy-2-methylprop-2-enoate?
The canonical SMILES for ethyl 3-butoxy-3-ethoxy-2-methylprop-2-enoate is CCCCOC(OCC)=C(C)C(=O)OCC.
What is the InChIKey of ethyl 3-butoxy-3-ethoxy-2-methylprop-2-enoate?
The InChIKey is YECLJIYVZRUVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-5-8-9-16-12(15-7-3)10(4)11(13)14-6-2/h5-9H2,1-4H3.
What are the key properties of ethyl 3-butoxy-3-ethoxy-2-methylprop-2-enoate?
ethyl 3-butoxy-3-ethoxy-2-methylprop-2-enoate has a molecular weight of 230.30 g/mol, XLogP of 2.63, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-butoxy-3-ethoxy-2-methylprop-2-enoate is sourced from PubChem (CID 57265889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).