2-hydroxy-2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]propanedioic acid

C11H18O7 — CID 19075786

IUPAC2-hydroxy-2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]propanedioic acid
SMILESCC(C)(C)OC(=O)CCCC(O)(C(=O)O)C(=O)O
InChIInChI=1S/C11H18O7/c1-10(2,3)18-7(12)5-4-6-11(17,8(13)14)9(15)16/h17H,4-6H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyGYJCINBTVFPJDN-UHFFFAOYSA-N
MW262.26 g/mol
LogP0.40
Rot. Bonds6

About 2-hydroxy-2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]propanedioic acid

2-hydroxy-2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]propanedioic acid (PubChem CID 19075786) has the molecular formula C11H18O7 and a molecular weight of 262.26 g/mol. Its IUPAC name is 2-hydroxy-2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]propanedioic acid.

Molecular Properties

Compound Name2-hydroxy-2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]propanedioic acid
PubChem CID19075786
Molecular FormulaC11H18O7
Molecular Weight262.26 g/mol
Exact Mass262.11
IUPAC Name2-hydroxy-2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]propanedioic acid
SMILESCC(C)(C)OC(=O)CCCC(O)(C(=O)O)C(=O)O
InChIInChI=1S/C11H18O7/c1-10(2,3)18-7(12)5-4-6-11(17,8(13)14)9(15)16/h17H,4-6H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyGYJCINBTVFPJDN-UHFFFAOYSA-N
XLogP0.40
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]propanedioic acid?
The IUPAC name of 2-hydroxy-2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]propanedioic acid (CID 19075786) is 2-hydroxy-2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]propanedioic acid.
What is the SMILES notation for 2-hydroxy-2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]propanedioic acid?
The canonical SMILES for 2-hydroxy-2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]propanedioic acid is CC(C)(C)OC(=O)CCCC(O)(C(=O)O)C(=O)O.
What is the InChIKey of 2-hydroxy-2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]propanedioic acid?
The InChIKey is GYJCINBTVFPJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O7/c1-10(2,3)18-7(12)5-4-6-11(17,8(13)14)9(15)16/h17H,4-6H2,1-3H3,(H,13,14)(H,15,16).
What are the key properties of 2-hydroxy-2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]propanedioic acid?
2-hydroxy-2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]propanedioic acid has a molecular weight of 262.26 g/mol, XLogP of 0.40, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]propanedioic acid is sourced from PubChem (CID 19075786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).