2-acetyl-5,5-dimethylhexanoic acid

C10H18O3 — CID 57063936

IUPAC2-acetyl-5,5-dimethylhexanoic acid
SMILESCC(=O)C(CCC(C)(C)C)C(=O)O
InChIInChI=1S/C10H18O3/c1-7(11)8(9(12)13)5-6-10(2,3)4/h8H,5-6H2,1-4H3,(H,12,13)
InChIKeyBWMMQXVILOYIMY-UHFFFAOYSA-N
MW186.25 g/mol
LogP2.10
Rot. Bonds4

About 2-acetyl-5,5-dimethylhexanoic acid

2-acetyl-5,5-dimethylhexanoic acid (PubChem CID 57063936) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is 2-acetyl-5,5-dimethylhexanoic acid.

Molecular Properties

Compound Name2-acetyl-5,5-dimethylhexanoic acid
PubChem CID57063936
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name2-acetyl-5,5-dimethylhexanoic acid
SMILESCC(=O)C(CCC(C)(C)C)C(=O)O
InChIInChI=1S/C10H18O3/c1-7(11)8(9(12)13)5-6-10(2,3)4/h8H,5-6H2,1-4H3,(H,12,13)
InChIKeyBWMMQXVILOYIMY-UHFFFAOYSA-N
XLogP2.10
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-acetyl-5,5-dimethylhexanoic acid?
The IUPAC name of 2-acetyl-5,5-dimethylhexanoic acid (CID 57063936) is 2-acetyl-5,5-dimethylhexanoic acid.
What is the SMILES notation for 2-acetyl-5,5-dimethylhexanoic acid?
The canonical SMILES for 2-acetyl-5,5-dimethylhexanoic acid is CC(=O)C(CCC(C)(C)C)C(=O)O.
What is the InChIKey of 2-acetyl-5,5-dimethylhexanoic acid?
The InChIKey is BWMMQXVILOYIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-7(11)8(9(12)13)5-6-10(2,3)4/h8H,5-6H2,1-4H3,(H,12,13).
What are the key properties of 2-acetyl-5,5-dimethylhexanoic acid?
2-acetyl-5,5-dimethylhexanoic acid has a molecular weight of 186.25 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-5,5-dimethylhexanoic acid is sourced from PubChem (CID 57063936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).