2,2,4,6,6-pentamethyl-3,5-dioxoheptanoic acid

C12H20O4 — CID 57059945

IUPAC2,2,4,6,6-pentamethyl-3,5-dioxoheptanoic acid
SMILESCC(C(=O)C(C)(C)C)C(=O)C(C)(C)C(=O)O
InChIInChI=1S/C12H20O4/c1-7(8(13)11(2,3)4)9(14)12(5,6)10(15)16/h7H,1-6H3,(H,15,16)
InChIKeyWMNHLPNABSAQSE-UHFFFAOYSA-N
MW228.29 g/mol
LogP1.92
Rot. Bonds4

About 2,2,4,6,6-pentamethyl-3,5-dioxoheptanoic acid

2,2,4,6,6-pentamethyl-3,5-dioxoheptanoic acid (PubChem CID 57059945) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is 2,2,4,6,6-pentamethyl-3,5-dioxoheptanoic acid.

Molecular Properties

Compound Name2,2,4,6,6-pentamethyl-3,5-dioxoheptanoic acid
PubChem CID57059945
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name2,2,4,6,6-pentamethyl-3,5-dioxoheptanoic acid
SMILESCC(C(=O)C(C)(C)C)C(=O)C(C)(C)C(=O)O
InChIInChI=1S/C12H20O4/c1-7(8(13)11(2,3)4)9(14)12(5,6)10(15)16/h7H,1-6H3,(H,15,16)
InChIKeyWMNHLPNABSAQSE-UHFFFAOYSA-N
XLogP1.92
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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2,2-dimethylpropanoic acid
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3,3-dimethylbutan-2-one;2,2-dimethylpropanoic acid
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tetrakis(2,2-dimethylpropanoic acid);molybdenum
CID 171378141
3,3-dimethylbutan-2-one;2,2-dimethylpropanoic acid;methane
CID 159044795
3-amino-2,5,5-trimethyl-4-oxohexanoic acid
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CID 25015528
magnesium;2,2-dimethylpropanoic acid;hydride
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Frequently Asked Questions

What is the IUPAC name of 2,2,4,6,6-pentamethyl-3,5-dioxoheptanoic acid?
The IUPAC name of 2,2,4,6,6-pentamethyl-3,5-dioxoheptanoic acid (CID 57059945) is 2,2,4,6,6-pentamethyl-3,5-dioxoheptanoic acid.
What is the SMILES notation for 2,2,4,6,6-pentamethyl-3,5-dioxoheptanoic acid?
The canonical SMILES for 2,2,4,6,6-pentamethyl-3,5-dioxoheptanoic acid is CC(C(=O)C(C)(C)C)C(=O)C(C)(C)C(=O)O.
What is the InChIKey of 2,2,4,6,6-pentamethyl-3,5-dioxoheptanoic acid?
The InChIKey is WMNHLPNABSAQSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-7(8(13)11(2,3)4)9(14)12(5,6)10(15)16/h7H,1-6H3,(H,15,16).
What are the key properties of 2,2,4,6,6-pentamethyl-3,5-dioxoheptanoic acid?
2,2,4,6,6-pentamethyl-3,5-dioxoheptanoic acid has a molecular weight of 228.29 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,6,6-pentamethyl-3,5-dioxoheptanoic acid is sourced from PubChem (CID 57059945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).