1,1,5-trimethoxy-5-methylhexane-2,4-dione

C10H18O5 — CID 165484291

IUPAC1,1,5-trimethoxy-5-methylhexane-2,4-dione
SMILESCOC(OC)C(=O)CC(=O)C(C)(C)OC
InChIInChI=1S/C10H18O5/c1-10(2,15-5)8(12)6-7(11)9(13-3)14-4/h9H,6H2,1-5H3
InChIKeyPVWAWUSQOATITR-UHFFFAOYSA-N
MW218.25 g/mol
LogP0.56
Rot. Bonds7

About 1,1,5-trimethoxy-5-methylhexane-2,4-dione

1,1,5-trimethoxy-5-methylhexane-2,4-dione (PubChem CID 165484291) has the molecular formula C10H18O5 and a molecular weight of 218.25 g/mol. Its IUPAC name is 1,1,5-trimethoxy-5-methylhexane-2,4-dione.

Molecular Properties

Compound Name1,1,5-trimethoxy-5-methylhexane-2,4-dione
PubChem CID165484291
Molecular FormulaC10H18O5
Molecular Weight218.25 g/mol
Exact Mass218.12
IUPAC Name1,1,5-trimethoxy-5-methylhexane-2,4-dione
SMILESCOC(OC)C(=O)CC(=O)C(C)(C)OC
InChIInChI=1S/C10H18O5/c1-10(2,15-5)8(12)6-7(11)9(13-3)14-4/h9H,6H2,1-5H3
InChIKeyPVWAWUSQOATITR-UHFFFAOYSA-N
XLogP0.56
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-hydroxy-3-methoxy-3-methylbutan-2-one
CID 126974632
1-amino-3-methoxy-3-methylbutan-2-one
CID 103022654
2-methoxy-2,5,5-trimethylhexan-3-one
CID 159398814
1-chloro-3-methoxy-3-methylbutan-2-one
CID 12922156
1,1-dimethoxy-4-methylidenehexan-2-one
CID 79492297
1,1-dimethoxy-5-methylheptane-2,4-dione
CID 165474571
2-methoxy-2,6,6-trimethylheptan-3-one
CID 79196927
N-(2,2-dimethoxyethyl)-2-methoxy-2-methylpropanamide
CID 103020556
4,4-dimethoxy-1-(4-propan-2-ylphenyl)butane-1,3-dione
CID 55114433
5,5,5-trifluoro-1,1-dimethoxypentan-2-one
CID 79493425
4-ethyl-1,1-dimethoxyhexan-2-one
CID 82920405
N-(1-hydroxy-2-methylpropan-2-yl)-2,2-dimethoxyacetamide
CID 10375287

Frequently Asked Questions

What is the IUPAC name of 1,1,5-trimethoxy-5-methylhexane-2,4-dione?
The IUPAC name of 1,1,5-trimethoxy-5-methylhexane-2,4-dione (CID 165484291) is 1,1,5-trimethoxy-5-methylhexane-2,4-dione.
What is the SMILES notation for 1,1,5-trimethoxy-5-methylhexane-2,4-dione?
The canonical SMILES for 1,1,5-trimethoxy-5-methylhexane-2,4-dione is COC(OC)C(=O)CC(=O)C(C)(C)OC.
What is the InChIKey of 1,1,5-trimethoxy-5-methylhexane-2,4-dione?
The InChIKey is PVWAWUSQOATITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O5/c1-10(2,15-5)8(12)6-7(11)9(13-3)14-4/h9H,6H2,1-5H3.
What are the key properties of 1,1,5-trimethoxy-5-methylhexane-2,4-dione?
1,1,5-trimethoxy-5-methylhexane-2,4-dione has a molecular weight of 218.25 g/mol, XLogP of 0.56, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,5-trimethoxy-5-methylhexane-2,4-dione is sourced from PubChem (CID 165484291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).