4,6,6-trimethoxy-4-methylheptan-2-one

C11H22O4 — CID 173128397

IUPAC4,6,6-trimethoxy-4-methylheptan-2-one
SMILESCOC(C)(CC(C)=O)CC(C)(OC)OC
InChIInChI=1S/C11H22O4/c1-9(12)7-10(2,13-4)8-11(3,14-5)15-6/h7-8H2,1-6H3
InChIKeyRYPDRTIHJQDUAZ-UHFFFAOYSA-N
MW218.29 g/mol
LogP1.77
Rot. Bonds7

About 4,6,6-trimethoxy-4-methylheptan-2-one

4,6,6-trimethoxy-4-methylheptan-2-one (PubChem CID 173128397) has the molecular formula C11H22O4 and a molecular weight of 218.29 g/mol. Its IUPAC name is 4,6,6-trimethoxy-4-methylheptan-2-one.

Molecular Properties

Compound Name4,6,6-trimethoxy-4-methylheptan-2-one
PubChem CID173128397
Molecular FormulaC11H22O4
Molecular Weight218.29 g/mol
Exact Mass218.15
IUPAC Name4,6,6-trimethoxy-4-methylheptan-2-one
SMILESCOC(C)(CC(C)=O)CC(C)(OC)OC
InChIInChI=1S/C11H22O4/c1-9(12)7-10(2,13-4)8-11(3,14-5)15-6/h7-8H2,1-6H3
InChIKeyRYPDRTIHJQDUAZ-UHFFFAOYSA-N
XLogP1.77
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.29
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-4-methylpentan-2-one;methoxymethane
CID 87184803
4,4,5,5-tetramethyloctane-2,7-dione
CID 28679
5-methoxy-4,4-dimethylpentan-2-one
CID 54387019
6-bromo-5-methoxy-5-methylhexan-2-one
CID 10561030
4-hydroxy-4-methylpentan-2-one
CID 87257073
CID 159178711
CID 159178711
3-methoxy-3-methylpentanoic acid
CID 105428921
4,4-bis(2-oxopropyl)heptane-2,6-dione
CID 118031605
2,2-dimethoxypropane;ethane-1,2-diol;hydron;propan-2-one
CID 159261197
4-hydrazinyl-4-methylpentan-2-one
CID 139439757
2-methyl-4-oxopentan-2-olate
CID 101443169
3-acetyl-3-methylhexane-2,5-dione
CID 12571378

Frequently Asked Questions

What is the IUPAC name of 4,6,6-trimethoxy-4-methylheptan-2-one?
The IUPAC name of 4,6,6-trimethoxy-4-methylheptan-2-one (CID 173128397) is 4,6,6-trimethoxy-4-methylheptan-2-one.
What is the SMILES notation for 4,6,6-trimethoxy-4-methylheptan-2-one?
The canonical SMILES for 4,6,6-trimethoxy-4-methylheptan-2-one is COC(C)(CC(C)=O)CC(C)(OC)OC.
What is the InChIKey of 4,6,6-trimethoxy-4-methylheptan-2-one?
The InChIKey is RYPDRTIHJQDUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O4/c1-9(12)7-10(2,13-4)8-11(3,14-5)15-6/h7-8H2,1-6H3.
What are the key properties of 4,6,6-trimethoxy-4-methylheptan-2-one?
4,6,6-trimethoxy-4-methylheptan-2-one has a molecular weight of 218.29 g/mol, XLogP of 1.77, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,6-trimethoxy-4-methylheptan-2-one is sourced from PubChem (CID 173128397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).