6,6-dimethoxy-2-methylhexanoic acid

C9H18O4 — CID 22887849

IUPAC6,6-dimethoxy-2-methylhexanoic acid
SMILESCOC(CCCC(C)C(=O)O)OC
InChIInChI=1S/C9H18O4/c1-7(9(10)11)5-4-6-8(12-2)13-3/h7-8H,4-6H2,1-3H3,(H,10,11)
InChIKeyXZANNXITKXRNHU-UHFFFAOYSA-N
MW190.24 g/mol
LogP1.50
Rot. Bonds7

About 6,6-dimethoxy-2-methylhexanoic acid

6,6-dimethoxy-2-methylhexanoic acid (PubChem CID 22887849) has the molecular formula C9H18O4 and a molecular weight of 190.24 g/mol. Its IUPAC name is 6,6-dimethoxy-2-methylhexanoic acid.

Molecular Properties

Compound Name6,6-dimethoxy-2-methylhexanoic acid
PubChem CID22887849
Molecular FormulaC9H18O4
Molecular Weight190.24 g/mol
Exact Mass190.12
IUPAC Name6,6-dimethoxy-2-methylhexanoic acid
SMILESCOC(CCCC(C)C(=O)O)OC
InChIInChI=1S/C9H18O4/c1-7(9(10)11)5-4-6-8(12-2)13-3/h7-8H,4-6H2,1-3H3,(H,10,11)
InChIKeyXZANNXITKXRNHU-UHFFFAOYSA-N
XLogP1.50
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S,6S)-6-amino-2-methylheptanoic acid
CID 93493350
2-(3,3-dimethoxypropyl)propanedioic acid
CID 88660648
(2R,6R)-2,6-dimethyloctanoic acid
CID 100977919
2,11-dimethyldodecanoic acid
CID 22251841
2,9-dimethyldecanoic acid
CID 22251838
(2S)-4-fluoro-2-methylbutanoic acid
CID 89258003
azane;4-methoxy-2-methylbutanoic acid
CID 174560200
(2R)-6-amino-2-methylhexanoic acid
CID 92976969
calcium;hydride;2-methylhexanoic acid
CID 173227921
methanol;2-methylheptanoic acid
CID 174821979
heptane;2-methylheptadecanoic acid
CID 175511035
2-methyl-6-(propan-2-ylamino)heptanoic acid
CID 65288979

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethoxy-2-methylhexanoic acid?
The IUPAC name of 6,6-dimethoxy-2-methylhexanoic acid (CID 22887849) is 6,6-dimethoxy-2-methylhexanoic acid.
What is the SMILES notation for 6,6-dimethoxy-2-methylhexanoic acid?
The canonical SMILES for 6,6-dimethoxy-2-methylhexanoic acid is COC(CCCC(C)C(=O)O)OC.
What is the InChIKey of 6,6-dimethoxy-2-methylhexanoic acid?
The InChIKey is XZANNXITKXRNHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O4/c1-7(9(10)11)5-4-6-8(12-2)13-3/h7-8H,4-6H2,1-3H3,(H,10,11).
What are the key properties of 6,6-dimethoxy-2-methylhexanoic acid?
6,6-dimethoxy-2-methylhexanoic acid has a molecular weight of 190.24 g/mol, XLogP of 1.50, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethoxy-2-methylhexanoic acid is sourced from PubChem (CID 22887849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).