2-tert-butyl-3-iodo-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoic acid

C12H19IO4 — CID 173195246

IUPAC2-tert-butyl-3-iodo-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoic acid
SMILESCC(C)(C)OC(=O)C(I)=C(C(=O)O)C(C)(C)C
InChIInChI=1S/C12H19IO4/c1-11(2,3)7(9(14)15)8(13)10(16)17-12(4,5)6/h1-6H3,(H,14,15)
InChIKeyQUKOEKOBCKFLBH-UHFFFAOYSA-N
MW354.18 g/mol
LogP3.15
Rot. Bonds2

About 2-tert-butyl-3-iodo-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoic acid

2-tert-butyl-3-iodo-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoic acid (PubChem CID 173195246) has the molecular formula C12H19IO4 and a molecular weight of 354.18 g/mol. Its IUPAC name is 2-tert-butyl-3-iodo-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name2-tert-butyl-3-iodo-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoic acid
PubChem CID173195246
Molecular FormulaC12H19IO4
Molecular Weight354.18 g/mol
Exact Mass354.03
IUPAC Name2-tert-butyl-3-iodo-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoic acid
SMILESCC(C)(C)OC(=O)C(I)=C(C(=O)O)C(C)(C)C
InChIInChI=1S/C12H19IO4/c1-11(2,3)7(9(14)15)8(13)10(16)17-12(4,5)6/h1-6H3,(H,14,15)
InChIKeyQUKOEKOBCKFLBH-UHFFFAOYSA-N
XLogP3.15
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.18
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ditert-butyl oxalate;hydrazine
CID 88669499
1-O-tert-butyl 2-O-chloro oxalate
CID 54089590
potassium 2-[(2-methylpropan-2-yl)oxy]-2-oxoacetate
CID 75527807
2-methoxyimino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 54082963
tert-butyl 2-[tert-butyl(dimethyl)-λ4-sulfanyl]-2-oxoacetate
CID 137452618
tert-butyl 3,3-dimethyl-2-methylidenebutanoate;prop-2-enoic acid
CID 174780645
tert-butyl (2E)-2-amino-2-chloroiminoacetate
CID 56652484
3-O-tert-butyl 1-O-methyl 2-oxopropanedioate
CID 140731736
tert-butyl (E)-3-iodoprop-2-enoate
CID 10999580
(Z)-2-methyl-1,3-bis[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-1-olate
CID 134894334
tert-butyl 2-bromobut-2-enoate
CID 86092926
tert-butyl acetate
CID 159704758

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-iodo-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoic acid?
The IUPAC name of 2-tert-butyl-3-iodo-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoic acid (CID 173195246) is 2-tert-butyl-3-iodo-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoic acid.
What is the SMILES notation for 2-tert-butyl-3-iodo-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoic acid?
The canonical SMILES for 2-tert-butyl-3-iodo-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoic acid is CC(C)(C)OC(=O)C(I)=C(C(=O)O)C(C)(C)C.
What is the InChIKey of 2-tert-butyl-3-iodo-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoic acid?
The InChIKey is QUKOEKOBCKFLBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19IO4/c1-11(2,3)7(9(14)15)8(13)10(16)17-12(4,5)6/h1-6H3,(H,14,15).
What are the key properties of 2-tert-butyl-3-iodo-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoic acid?
2-tert-butyl-3-iodo-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoic acid has a molecular weight of 354.18 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-iodo-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoic acid is sourced from PubChem (CID 173195246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).