methyl 4-butoxy-2-oxobut-3-enoate

C9H14O4 — CID 72805302

IUPACmethyl 4-butoxy-2-oxobut-3-enoate
SMILESCCCCOC=CC(=O)C(=O)OC
InChIInChI=1S/C9H14O4/c1-3-4-6-13-7-5-8(10)9(11)12-2/h5,7H,3-4,6H2,1-2H3
InChIKeyMCTYPBRTGNHSSO-UHFFFAOYSA-N
MW186.21 g/mol
LogP1.06
Rot. Bonds6

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

methyl 4-butoxy-2-oxobut-3-enoate (PubChem CID 72805302) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is methyl 4-butoxy-2-oxobut-3-enoate.

Molecular Properties

Compound Namemethyl 4-butoxy-2-oxobut-3-enoate
PubChem CID72805302
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Namemethyl 4-butoxy-2-oxobut-3-enoate
SMILESCCCCOC=CC(=O)C(=O)OC
InChIInChI=1S/C9H14O4/c1-3-4-6-13-7-5-8(10)9(11)12-2/h5,7H,3-4,6H2,1-2H3
InChIKeyMCTYPBRTGNHSSO-UHFFFAOYSA-N
XLogP1.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.06
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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Frequently Asked Questions

What is the IUPAC name of methyl 4-butoxy-2-oxobut-3-enoate?
The IUPAC name of methyl 4-butoxy-2-oxobut-3-enoate (CID 72805302) is methyl 4-butoxy-2-oxobut-3-enoate.
What is the SMILES notation for methyl 4-butoxy-2-oxobut-3-enoate?
The canonical SMILES for methyl 4-butoxy-2-oxobut-3-enoate is CCCCOC=CC(=O)C(=O)OC.
What is the InChIKey of methyl 4-butoxy-2-oxobut-3-enoate?
The InChIKey is MCTYPBRTGNHSSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-3-4-6-13-7-5-8(10)9(11)12-2/h5,7H,3-4,6H2,1-2H3.
What are the key properties of methyl 4-butoxy-2-oxobut-3-enoate?
methyl 4-butoxy-2-oxobut-3-enoate has a molecular weight of 186.21 g/mol, XLogP of 1.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-butoxy-2-oxobut-3-enoate is sourced from PubChem (CID 72805302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).