2-[(2-methylpropan-2-yl)oxycarbonyl]butanedioic acid

C9H14O6 — CID 54139200

IUPAC2-[(2-methylpropan-2-yl)oxycarbonyl]butanedioic acid
SMILESCC(C)(C)OC(=O)C(CC(=O)O)C(=O)O
InChIInChI=1S/C9H14O6/c1-9(2,3)15-8(14)5(7(12)13)4-6(10)11/h5H,4H2,1-3H3,(H,10,11)(H,12,13)
InChIKeyNZWTZPOOJHLTBX-UHFFFAOYSA-N
MW218.20 g/mol
LogP0.50
Rot. Bonds4

About 2-[(2-methylpropan-2-yl)oxycarbonyl]butanedioic acid

2-[(2-methylpropan-2-yl)oxycarbonyl]butanedioic acid (PubChem CID 54139200) has the molecular formula C9H14O6 and a molecular weight of 218.20 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonyl]butanedioic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonyl]butanedioic acid
PubChem CID54139200
Molecular FormulaC9H14O6
Molecular Weight218.20 g/mol
Exact Mass218.08
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonyl]butanedioic acid
SMILESCC(C)(C)OC(=O)C(CC(=O)O)C(=O)O
InChIInChI=1S/C9H14O6/c1-9(2,3)15-8(14)5(7(12)13)4-6(10)11/h5H,4H2,1-3H3,(H,10,11)(H,12,13)
InChIKeyNZWTZPOOJHLTBX-UHFFFAOYSA-N
XLogP0.50
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.20
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoic acid
CID 15186645
1-O,1-O-ditert-butyl 2-O-methyl ethane-1,1,2-tricarboxylate
CID 13042474
5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid
CID 21222349
7-[(2-methylpropan-2-yl)oxy]-6-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxoheptanoic acid
CID 175493030
heptane-1,1,7,7-tetracarboxylic acid;methane;nonanedioic acid;tetratert-butyl heptane-1,1,7,7-tetracarboxylate
CID 157481862
2-[(2-methylpropan-2-yl)oxycarbonyl]icosanoic acid
CID 177254544
(2R)-4-amino-6-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]heptanoic acid
CID 71433229
3-amino-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 174431807
3-O,3-O-ditert-butyl 1-O,1-O-dimethyl propane-1,1,3,3-tetracarboxylate
CID 141234633
(2S)-2-(furan-2-ylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 91666114
(3S)-3-(cyclopropylmethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 90086761
3-cyclobutyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 77230180

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonyl]butanedioic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonyl]butanedioic acid (CID 54139200) is 2-[(2-methylpropan-2-yl)oxycarbonyl]butanedioic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonyl]butanedioic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonyl]butanedioic acid is CC(C)(C)OC(=O)C(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonyl]butanedioic acid?
The InChIKey is NZWTZPOOJHLTBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O6/c1-9(2,3)15-8(14)5(7(12)13)4-6(10)11/h5H,4H2,1-3H3,(H,10,11)(H,12,13).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonyl]butanedioic acid?
2-[(2-methylpropan-2-yl)oxycarbonyl]butanedioic acid has a molecular weight of 218.20 g/mol, XLogP of 0.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonyl]butanedioic acid is sourced from PubChem (CID 54139200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).