ethyl 4-butoxy-2-oxobut-3-enoate

C10H16O4 — CID 86213496

IUPACethyl 4-butoxy-2-oxobut-3-enoate
SMILESCCCCOC=CC(=O)C(=O)OCC
InChIInChI=1S/C10H16O4/c1-3-5-7-13-8-6-9(11)10(12)14-4-2/h6,8H,3-5,7H2,1-2H3
InChIKeyWSQKPVMVPNBPFV-UHFFFAOYSA-N
MW200.23 g/mol
LogP1.45
Rot. Bonds7

About ethyl 4-butoxy-2-oxobut-3-enoate

ethyl 4-butoxy-2-oxobut-3-enoate (PubChem CID 86213496) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is ethyl 4-butoxy-2-oxobut-3-enoate.

Molecular Properties

Compound Nameethyl 4-butoxy-2-oxobut-3-enoate
PubChem CID86213496
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Nameethyl 4-butoxy-2-oxobut-3-enoate
SMILESCCCCOC=CC(=O)C(=O)OCC
InChIInChI=1S/C10H16O4/c1-3-5-7-13-8-6-9(11)10(12)14-4-2/h6,8H,3-5,7H2,1-2H3
InChIKeyWSQKPVMVPNBPFV-UHFFFAOYSA-N
XLogP1.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 51.45
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': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

butyl 2-oxo-4-propoxybut-3-enoate
CID 86213510
methyl 4-butoxy-2-oxobut-3-enoate
CID 72805302
3-butoxyprop-2-enamide
CID 54167422
butyl 3-butoxyprop-2-enoate
CID 54529096
(E)-3-butoxyprop-2-enoyl chloride
CID 18183470
ethyl 2-(butoxymethylidene)-3-oxobutanoate
CID 71429406
methyl 4-ethoxy-2-oxobut-3-enoate
CID 54443622
butyl 2,3-dioxopropanoate
CID 11252149
ethyl (E)-6-ethoxy-2-oxohex-3-enoate
CID 125476715
diethyl (Z)-2,3-dibutylbut-2-enedioate;stannane
CID 173106859
phenyl 3-butoxyprop-2-enoate
CID 67200074
butyl (E)-4-[(E)-4-butoxy-4-oxobut-2-enoyl]peroxy-4-oxobut-2-enoate
CID 139958378

Frequently Asked Questions

What is the IUPAC name of ethyl 4-butoxy-2-oxobut-3-enoate?
The IUPAC name of ethyl 4-butoxy-2-oxobut-3-enoate (CID 86213496) is ethyl 4-butoxy-2-oxobut-3-enoate.
What is the SMILES notation for ethyl 4-butoxy-2-oxobut-3-enoate?
The canonical SMILES for ethyl 4-butoxy-2-oxobut-3-enoate is CCCCOC=CC(=O)C(=O)OCC.
What is the InChIKey of ethyl 4-butoxy-2-oxobut-3-enoate?
The InChIKey is WSQKPVMVPNBPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4/c1-3-5-7-13-8-6-9(11)10(12)14-4-2/h6,8H,3-5,7H2,1-2H3.
What are the key properties of ethyl 4-butoxy-2-oxobut-3-enoate?
ethyl 4-butoxy-2-oxobut-3-enoate has a molecular weight of 200.23 g/mol, XLogP of 1.45, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-butoxy-2-oxobut-3-enoate is sourced from PubChem (CID 86213496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).