2-acetyloxy-5,5-dimethylhexanoic acid

C10H18O4 — CID 174761452

IUPAC2-acetyloxy-5,5-dimethylhexanoic acid
SMILESCC(=O)OC(CCC(C)(C)C)C(=O)O
InChIInChI=1S/C10H18O4/c1-7(11)14-8(9(12)13)5-6-10(2,3)4/h8H,5-6H2,1-4H3,(H,12,13)
InChIKeyXWZVMBDQJZLTQU-UHFFFAOYSA-N
MW202.25 g/mol
LogP1.83
Rot. Bonds4

About 2-acetyloxy-5,5-dimethylhexanoic acid

2-acetyloxy-5,5-dimethylhexanoic acid (PubChem CID 174761452) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is 2-acetyloxy-5,5-dimethylhexanoic acid.

Molecular Properties

Compound Name2-acetyloxy-5,5-dimethylhexanoic acid
PubChem CID174761452
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Name2-acetyloxy-5,5-dimethylhexanoic acid
SMILESCC(=O)OC(CCC(C)(C)C)C(=O)O
InChIInChI=1S/C10H18O4/c1-7(11)14-8(9(12)13)5-6-10(2,3)4/h8H,5-6H2,1-4H3,(H,12,13)
InChIKeyXWZVMBDQJZLTQU-UHFFFAOYSA-N
XLogP1.83
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-acetyloxy-5,5-dimethylhexanoic acid?
The IUPAC name of 2-acetyloxy-5,5-dimethylhexanoic acid (CID 174761452) is 2-acetyloxy-5,5-dimethylhexanoic acid.
What is the SMILES notation for 2-acetyloxy-5,5-dimethylhexanoic acid?
The canonical SMILES for 2-acetyloxy-5,5-dimethylhexanoic acid is CC(=O)OC(CCC(C)(C)C)C(=O)O.
What is the InChIKey of 2-acetyloxy-5,5-dimethylhexanoic acid?
The InChIKey is XWZVMBDQJZLTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4/c1-7(11)14-8(9(12)13)5-6-10(2,3)4/h8H,5-6H2,1-4H3,(H,12,13).
What are the key properties of 2-acetyloxy-5,5-dimethylhexanoic acid?
2-acetyloxy-5,5-dimethylhexanoic acid has a molecular weight of 202.25 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxy-5,5-dimethylhexanoic acid is sourced from PubChem (CID 174761452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).