dipropan-2-yl 2-acetyl-2-hydroxybutanedioate

C12H20O6 — CID 139984200

IUPACdipropan-2-yl 2-acetyl-2-hydroxybutanedioate
SMILESCC(=O)C(O)(CC(=O)OC(C)C)C(=O)OC(C)C
InChIInChI=1S/C12H20O6/c1-7(2)17-10(14)6-12(16,9(5)13)11(15)18-8(3)4/h7-8,16H,6H2,1-5H3
InChIKeyUETUQLBQHKVLKT-UHFFFAOYSA-N
MW260.29 g/mol
LogP0.60
Rot. Bonds6

About dipropan-2-yl 2-acetyl-2-hydroxybutanedioate

dipropan-2-yl 2-acetyl-2-hydroxybutanedioate (PubChem CID 139984200) has the molecular formula C12H20O6 and a molecular weight of 260.29 g/mol. Its IUPAC name is dipropan-2-yl 2-acetyl-2-hydroxybutanedioate.

Molecular Properties

Compound Namedipropan-2-yl 2-acetyl-2-hydroxybutanedioate
PubChem CID139984200
Molecular FormulaC12H20O6
Molecular Weight260.29 g/mol
Exact Mass260.13
IUPAC Namedipropan-2-yl 2-acetyl-2-hydroxybutanedioate
SMILESCC(=O)C(O)(CC(=O)OC(C)C)C(=O)OC(C)C
InChIInChI=1S/C12H20O6/c1-7(2)17-10(14)6-12(16,9(5)13)11(15)18-8(3)4/h7-8,16H,6H2,1-5H3
InChIKeyUETUQLBQHKVLKT-UHFFFAOYSA-N
XLogP0.60
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 dipropan-2-yl 2-acetyl-2-hydroxybutanedioate?
The IUPAC name of dipropan-2-yl 2-acetyl-2-hydroxybutanedioate (CID 139984200) is dipropan-2-yl 2-acetyl-2-hydroxybutanedioate.
What is the SMILES notation for dipropan-2-yl 2-acetyl-2-hydroxybutanedioate?
The canonical SMILES for dipropan-2-yl 2-acetyl-2-hydroxybutanedioate is CC(=O)C(O)(CC(=O)OC(C)C)C(=O)OC(C)C.
What is the InChIKey of dipropan-2-yl 2-acetyl-2-hydroxybutanedioate?
The InChIKey is UETUQLBQHKVLKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O6/c1-7(2)17-10(14)6-12(16,9(5)13)11(15)18-8(3)4/h7-8,16H,6H2,1-5H3.
What are the key properties of dipropan-2-yl 2-acetyl-2-hydroxybutanedioate?
dipropan-2-yl 2-acetyl-2-hydroxybutanedioate has a molecular weight of 260.29 g/mol, XLogP of 0.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl 2-acetyl-2-hydroxybutanedioate is sourced from PubChem (CID 139984200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).