methane;4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoic acid

C9H16O4 — CID 173377461

IUPACmethane;4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoic acid
SMILESC.CC(C)(C)OC(=O)C=CC(=O)O
InChIInChI=1S/C8H12O4.CH4/c1-8(2,3)12-7(11)5-4-6(9)10;/h4-5H,1-3H3,(H,9,10);1H4
InChIKeyOTOAZAHDEVTAMR-UHFFFAOYSA-N
MW188.22 g/mol
LogP1.61
Rot. Bonds2

About methane;4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoic acid

methane;4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoic acid (PubChem CID 173377461) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is methane;4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Namemethane;4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoic acid
PubChem CID173377461
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Namemethane;4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoic acid
SMILESC.CC(C)(C)OC(=O)C=CC(=O)O
InChIInChI=1S/C8H12O4.CH4/c1-8(2,3)12-7(11)5-4-6(9)10;/h4-5H,1-3H3,(H,9,10);1H4
InChIKeyOTOAZAHDEVTAMR-UHFFFAOYSA-N
XLogP1.61
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methane;4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoic acid?
The IUPAC name of methane;4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoic acid (CID 173377461) is methane;4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoic acid.
What is the SMILES notation for methane;4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoic acid?
The canonical SMILES for methane;4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoic acid is C.CC(C)(C)OC(=O)C=CC(=O)O.
What is the InChIKey of methane;4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoic acid?
The InChIKey is OTOAZAHDEVTAMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4.CH4/c1-8(2,3)12-7(11)5-4-6(9)10;/h4-5H,1-3H3,(H,9,10);1H4.
What are the key properties of methane;4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoic acid?
methane;4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoic acid has a molecular weight of 188.22 g/mol, XLogP of 1.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methane;4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoic acid is sourced from PubChem (CID 173377461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).