4-iodo-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid

C10H17IO4 — CID 174484688

IUPAC4-iodo-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
SMILESCC(C)(C)OC(=O)C(C)(CCI)C(=O)O
InChIInChI=1S/C10H17IO4/c1-9(2,3)15-8(14)10(4,5-6-11)7(12)13/h5-6H2,1-4H3,(H,12,13)
InChIKeyGYIXUNGOFCZEML-UHFFFAOYSA-N
MW328.15 g/mol
LogP2.24
Rot. Bonds4

About 4-iodo-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid

4-iodo-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid (PubChem CID 174484688) has the molecular formula C10H17IO4 and a molecular weight of 328.15 g/mol. Its IUPAC name is 4-iodo-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid.

Molecular Properties

Compound Name4-iodo-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
PubChem CID174484688
Molecular FormulaC10H17IO4
Molecular Weight328.15 g/mol
Exact Mass328.02
IUPAC Name4-iodo-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
SMILESCC(C)(C)OC(=O)C(C)(CCI)C(=O)O
InChIInChI=1S/C10H17IO4/c1-9(2,3)15-8(14)10(4,5-6-11)7(12)13/h5-6H2,1-4H3,(H,12,13)
InChIKeyGYIXUNGOFCZEML-UHFFFAOYSA-N
XLogP2.24
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.15
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(aminomethyl)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 54139395
2,7-diamino-2,7-bis[(2-methylpropan-2-yl)oxycarbonyl]octanedioic acid
CID 154136395
2-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 132932452
2-amino-5,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid
CID 151039788
calcium;2-amino-2-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid;hydride;hydrate
CID 175275826
1-O-bromo 3-O-tert-butyl 2-(2-aminoethyl)-2-methylpropanedioate
CID 174723568
(2R)-2-amino-2-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 123944399
tert-butyl 4-hydroxy-2,2-dimethylbutanoate
CID 150945134
ditert-butyl 2,2-dipropylpropanedioate
CID 174748782
13-fluoro-2-methoxycarbonyl-2-methyltridecanoic acid
CID 87187225
2-(methylamino)-6-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxohexanoic acid
CID 174860183
tert-butyl 2-methyl-2-(methylamino)propanoate
CID 20649466

Frequently Asked Questions

What is the IUPAC name of 4-iodo-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid?
The IUPAC name of 4-iodo-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid (CID 174484688) is 4-iodo-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid.
What is the SMILES notation for 4-iodo-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid?
The canonical SMILES for 4-iodo-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid is CC(C)(C)OC(=O)C(C)(CCI)C(=O)O.
What is the InChIKey of 4-iodo-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid?
The InChIKey is GYIXUNGOFCZEML-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17IO4/c1-9(2,3)15-8(14)10(4,5-6-11)7(12)13/h5-6H2,1-4H3,(H,12,13).
What are the key properties of 4-iodo-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid?
4-iodo-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid has a molecular weight of 328.15 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid is sourced from PubChem (CID 174484688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).