methyl (E)-4-[(2-methylpropan-2-yl)oxy]-2-oxobut-3-enoate

C9H14O4 — CID 10867050

IUPACmethyl (E)-4-[(2-methylpropan-2-yl)oxy]-2-oxobut-3-enoate
SMILESCOC(=O)C(=O)/C=C/OC(C)(C)C
InChIInChI=1S/C9H14O4/c1-9(2,3)13-6-5-7(10)8(11)12-4/h5-6H,1-4H3/b6-5+
InChIKeyNIOINWHJKZXDRW-AATRIKPKSA-N
MW186.21 g/mol
LogP1.06
Rot. Bonds3

About methyl (E)-4-[(2-methylpropan-2-yl)oxy]-2-oxobut-3-enoate

methyl (E)-4-[(2-methylpropan-2-yl)oxy]-2-oxobut-3-enoate (PubChem CID 10867050) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is methyl (E)-4-[(2-methylpropan-2-yl)oxy]-2-oxobut-3-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[(2-methylpropan-2-yl)oxy]-2-oxobut-3-enoate
PubChem CID10867050
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Namemethyl (E)-4-[(2-methylpropan-2-yl)oxy]-2-oxobut-3-enoate
SMILESCOC(=O)C(=O)/C=C/OC(C)(C)C
InChIInChI=1S/C9H14O4/c1-9(2,3)13-6-5-7(10)8(11)12-4/h5-6H,1-4H3/b6-5+
InChIKeyNIOINWHJKZXDRW-AATRIKPKSA-N
XLogP1.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
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': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

dimethyl (Z)-2,5-dioxohex-3-enedioate
CID 139974198
methyl 4-ethoxy-2-oxobut-3-enoate
CID 54443622
tert-butyl 3-[(2-methylpropan-2-yl)oxy]prop-2-enoate
CID 74018986
(1E)-1-[(2-methylpropan-2-yl)oxy]penta-1,4-dien-3-one
CID 101348724
1,1,1-trifluoro-4-[(2-methylpropan-2-yl)oxy]but-3-en-2-one
CID 86181399
methyl 4-butoxy-2-oxobut-3-enoate
CID 72805302
methyl (E)-4-(4-chlorophenyl)-2-oxobut-3-enoate
CID 11736256
tert-butyl (E)-4-ethoxy-2-oxobut-3-enoate
CID 167733695
2-methylpropyl 3-[(2-methylpropan-2-yl)oxy]prop-2-enoate
CID 141112568
dimethyl oxalate
CID 11120
methyl (2Z)-2-ethylidene-4,4-dimethyl-3-oxopentanoate
CID 90225162
methyl 4-(3-bromophenyl)-2-oxobut-3-enoate
CID 70700454

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[(2-methylpropan-2-yl)oxy]-2-oxobut-3-enoate?
The IUPAC name of methyl (E)-4-[(2-methylpropan-2-yl)oxy]-2-oxobut-3-enoate (CID 10867050) is methyl (E)-4-[(2-methylpropan-2-yl)oxy]-2-oxobut-3-enoate.
What is the SMILES notation for methyl (E)-4-[(2-methylpropan-2-yl)oxy]-2-oxobut-3-enoate?
The canonical SMILES for methyl (E)-4-[(2-methylpropan-2-yl)oxy]-2-oxobut-3-enoate is COC(=O)C(=O)/C=C/OC(C)(C)C.
What is the InChIKey of methyl (E)-4-[(2-methylpropan-2-yl)oxy]-2-oxobut-3-enoate?
The InChIKey is NIOINWHJKZXDRW-AATRIKPKSA-N. The full InChI is InChI=1S/C9H14O4/c1-9(2,3)13-6-5-7(10)8(11)12-4/h5-6H,1-4H3/b6-5+.
What are the key properties of methyl (E)-4-[(2-methylpropan-2-yl)oxy]-2-oxobut-3-enoate?
methyl (E)-4-[(2-methylpropan-2-yl)oxy]-2-oxobut-3-enoate has a molecular weight of 186.21 g/mol, XLogP of 1.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[(2-methylpropan-2-yl)oxy]-2-oxobut-3-enoate is sourced from PubChem (CID 10867050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).