4-ethoxy-4-methyl-2-(3,4,4-trimethyloctan-3-yloxy)hexan-3-one

C20H40O3 — CID 155010875

IUPAC4-ethoxy-4-methyl-2-(3,4,4-trimethyloctan-3-yloxy)hexan-3-one
SMILESCCCCC(C)(C)C(C)(CC)OC(C)C(=O)C(C)(CC)OCC
InChIInChI=1S/C20H40O3/c1-10-14-15-18(6,7)20(9,12-3)23-16(5)17(21)19(8,11-2)22-13-4/h16H,10-15H2,1-9H3
InChIKeyMRUNUMGSRQOWEV-UHFFFAOYSA-N
MW328.54 g/mol
LogP5.55
Rot. Bonds12

About 4-ethoxy-4-methyl-2-(3,4,4-trimethyloctan-3-yloxy)hexan-3-one

4-ethoxy-4-methyl-2-(3,4,4-trimethyloctan-3-yloxy)hexan-3-one (PubChem CID 155010875) has the molecular formula C20H40O3 and a molecular weight of 328.54 g/mol. Its IUPAC name is 4-ethoxy-4-methyl-2-(3,4,4-trimethyloctan-3-yloxy)hexan-3-one.

Molecular Properties

Compound Name4-ethoxy-4-methyl-2-(3,4,4-trimethyloctan-3-yloxy)hexan-3-one
PubChem CID155010875
Molecular FormulaC20H40O3
Molecular Weight328.54 g/mol
Exact Mass328.30
IUPAC Name4-ethoxy-4-methyl-2-(3,4,4-trimethyloctan-3-yloxy)hexan-3-one
SMILESCCCCC(C)(C)C(C)(CC)OC(C)C(=O)C(C)(CC)OCC
InChIInChI=1S/C20H40O3/c1-10-14-15-18(6,7)20(9,12-3)23-16(5)17(21)19(8,11-2)22-13-4/h16H,10-15H2,1-9H3
InChIKeyMRUNUMGSRQOWEV-UHFFFAOYSA-N
XLogP5.55
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.54
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-ethoxy-3,5-dimethylheptan-4-one
CID 116746837
3-ethoxy-3-methyloctan-4-one
CID 116747000
3-ethoxy-3-methyltridecan-4-one
CID 116746962
2-ethoxy-2-methylnonanoic acid
CID 78969453
5-butylnonan-5-yl methyl carbonate
CID 141441033
2-ethoxy-2,5-dimethylhexanoic acid
CID 78969490
ethyl 2-ethoxy-2-methylbutanoate
CID 21285842
3-methoxy-3-methylheptan-2-one
CID 87290850
4-ethyl-4-methyl-2-(3-methylpentan-3-yloxy)hexan-3-one
CID 89030369
2-methyl-2-nonadecoxybutanoic acid
CID 88680932
2-heptoxy-2-methylbutanoic acid
CID 19807820
5-ethoxy-5-methylhept-1-en-4-one
CID 116746804

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-4-methyl-2-(3,4,4-trimethyloctan-3-yloxy)hexan-3-one?
The IUPAC name of 4-ethoxy-4-methyl-2-(3,4,4-trimethyloctan-3-yloxy)hexan-3-one (CID 155010875) is 4-ethoxy-4-methyl-2-(3,4,4-trimethyloctan-3-yloxy)hexan-3-one.
What is the SMILES notation for 4-ethoxy-4-methyl-2-(3,4,4-trimethyloctan-3-yloxy)hexan-3-one?
The canonical SMILES for 4-ethoxy-4-methyl-2-(3,4,4-trimethyloctan-3-yloxy)hexan-3-one is CCCCC(C)(C)C(C)(CC)OC(C)C(=O)C(C)(CC)OCC.
What is the InChIKey of 4-ethoxy-4-methyl-2-(3,4,4-trimethyloctan-3-yloxy)hexan-3-one?
The InChIKey is MRUNUMGSRQOWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O3/c1-10-14-15-18(6,7)20(9,12-3)23-16(5)17(21)19(8,11-2)22-13-4/h16H,10-15H2,1-9H3.
What are the key properties of 4-ethoxy-4-methyl-2-(3,4,4-trimethyloctan-3-yloxy)hexan-3-one?
4-ethoxy-4-methyl-2-(3,4,4-trimethyloctan-3-yloxy)hexan-3-one has a molecular weight of 328.54 g/mol, XLogP of 5.55, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-4-methyl-2-(3,4,4-trimethyloctan-3-yloxy)hexan-3-one is sourced from PubChem (CID 155010875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).