1,1-dimethoxy-3-methylpentan-2-one

C8H16O3 — CID 554386

IUPAC1,1-dimethoxy-3-methylpentan-2-one
SMILESCCC(C)C(=O)C(OC)OC
InChIInChI=1S/C8H16O3/c1-5-6(2)7(9)8(10-3)11-4/h6,8H,5H2,1-4H3
InChIKeySLJQWQAYIRMBLJ-UHFFFAOYSA-N
MW160.21 g/mol
LogP1.22
Rot. Bonds5

About 1,1-dimethoxy-3-methylpentan-2-one

1,1-dimethoxy-3-methylpentan-2-one (PubChem CID 554386) has the molecular formula C8H16O3 and a molecular weight of 160.21 g/mol. Its IUPAC name is 1,1-dimethoxy-3-methylpentan-2-one.

Molecular Properties

Compound Name1,1-dimethoxy-3-methylpentan-2-one
PubChem CID554386
Molecular FormulaC8H16O3
Molecular Weight160.21 g/mol
Exact Mass160.11
IUPAC Name1,1-dimethoxy-3-methylpentan-2-one
SMILESCCC(C)C(=O)C(OC)OC
InChIInChI=1S/C8H16O3/c1-5-6(2)7(9)8(10-3)11-4/h6,8H,5H2,1-4H3
InChIKeySLJQWQAYIRMBLJ-UHFFFAOYSA-N
XLogP1.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.21
LogP ≤ 51.22
H-Bond Donors ≤ 50
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

1,1-Diethoxy-3-methylbutan-2-one
CID 15566591
1,1-Dimethoxy-5-methyl-2-hexanone
CID 79493204
2,2-Dimethoxy-4-methylhexan-3-one
CID 134891011
1,1-Diethoxy-4-methylpentan-2-one
CID 13828092
(3S)-1,1-diethoxy-3-methylpentan-2-one
CID 11615309
1,1-Diethoxy-3-methylpentan-2-one
CID 11735620
5,5-Dimethoxy-3-methyl-2-pentanone
CID 13930048
1,1-Dimethoxy-4-methylpentan-2-one
CID 14813836
1,1-Diethoxy-3-methylpentane-2,4-dione
CID 18536675
1,1-Dipropoxypentan-2-one
CID 20313557
1-(1-Ethoxyethoxy)-3-methylbutan-2-one
CID 21660251
1,1-Diethoxypentan-2-one
CID 22627933

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethoxy-3-methylpentan-2-one?
The IUPAC name of 1,1-dimethoxy-3-methylpentan-2-one (CID 554386) is 1,1-dimethoxy-3-methylpentan-2-one.
What is the SMILES notation for 1,1-dimethoxy-3-methylpentan-2-one?
The canonical SMILES for 1,1-dimethoxy-3-methylpentan-2-one is CCC(C)C(=O)C(OC)OC.
What is the InChIKey of 1,1-dimethoxy-3-methylpentan-2-one?
The InChIKey is SLJQWQAYIRMBLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O3/c1-5-6(2)7(9)8(10-3)11-4/h6,8H,5H2,1-4H3.
What are the key properties of 1,1-dimethoxy-3-methylpentan-2-one?
1,1-dimethoxy-3-methylpentan-2-one has a molecular weight of 160.21 g/mol, XLogP of 1.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethoxy-3-methylpentan-2-one is sourced from PubChem (CID 554386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).