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

C8H11O4- — CID 7055993

IUPAC4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoate
SMILESCC(C)(C)OC(=O)C=CC(=O)[O-]
InChIInChI=1S/C8H12O4/c1-8(2,3)12-7(11)5-4-6(9)10/h4-5H,1-3H3,(H,9,10)/p-1
InChIKeyBAXKSCVINAKVNE-UHFFFAOYSA-M
MW171.17 g/mol
LogP-0.37
Rot. Bonds2

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

4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoate (PubChem CID 7055993) has the molecular formula C8H11O4- and a molecular weight of 171.17 g/mol. Its IUPAC name is 4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoate.

Molecular Properties

Compound Name4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoate
PubChem CID7055993
Molecular FormulaC8H11O4-
Molecular Weight171.17 g/mol
Exact Mass171.07
IUPAC Name4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoate
SMILESCC(C)(C)OC(=O)C=CC(=O)[O-]
InChIInChI=1S/C8H12O4/c1-8(2,3)12-7(11)5-4-6(9)10/h4-5H,1-3H3,(H,9,10)/p-1
InChIKeyBAXKSCVINAKVNE-UHFFFAOYSA-M
XLogP-0.37
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.17
LogP ≤ 5-0.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ditert-butyl (E)-but-2-enedioate;(E)-4-oxo-4-propan-2-yloxybut-2-enoate
CID 131747476
tert-butyl (Z)-4-oxopent-2-enoate
CID 58880394
methane;4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoic acid
CID 173377461
tert-butyl (E)-3-iodoprop-2-enoate
CID 10999580
(E)-1,3-bis[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-1-olate
CID 134894311
tert-butyl 3-[(2-methylpropan-2-yl)oxy]prop-2-enoate
CID 74018986
4-O-tert-butyl 1-O-(formyloxymethyl) (E)-but-2-enedioate
CID 87295447
4-O-tert-butyl 1-O-(2-trimethylsilylethyl) (E)-but-2-enedioate
CID 88503602
(E)-but-2-enedioate
CID 5460307
tert-butyl (E)-3-[tert-butyl(dimethyl)silyl]oxyprop-2-enoate
CID 102348097
tert-butyl 3-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 68895336
ditert-butyl (2E,8E)-deca-2,8-dienedioate
CID 11266898

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoate?
The IUPAC name of 4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoate (CID 7055993) is 4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoate.
What is the SMILES notation for 4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoate?
The canonical SMILES for 4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoate is CC(C)(C)OC(=O)C=CC(=O)[O-].
What is the InChIKey of 4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoate?
The InChIKey is BAXKSCVINAKVNE-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H12O4/c1-8(2,3)12-7(11)5-4-6(9)10/h4-5H,1-3H3,(H,9,10)/p-1.
What are the key properties of 4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoate?
4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoate has a molecular weight of 171.17 g/mol, XLogP of -0.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoate is sourced from PubChem (CID 7055993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).