3-ethoxy-7-methoxy-2,2,7-trimethyloctan-4-one

C14H28O3 — CID 103035435

IUPAC3-ethoxy-7-methoxy-2,2,7-trimethyloctan-4-one
SMILESCCOC(C(=O)CCC(C)(C)OC)C(C)(C)C
InChIInChI=1S/C14H28O3/c1-8-17-12(13(2,3)4)11(15)9-10-14(5,6)16-7/h12H,8-10H2,1-7H3
InChIKeyZQRSKLDYDCAKCL-UHFFFAOYSA-N
MW244.37 g/mol
LogP3.21
Rot. Bonds7

About 3-ethoxy-7-methoxy-2,2,7-trimethyloctan-4-one

3-ethoxy-7-methoxy-2,2,7-trimethyloctan-4-one (PubChem CID 103035435) has the molecular formula C14H28O3 and a molecular weight of 244.37 g/mol. Its IUPAC name is 3-ethoxy-7-methoxy-2,2,7-trimethyloctan-4-one.

Molecular Properties

Compound Name3-ethoxy-7-methoxy-2,2,7-trimethyloctan-4-one
PubChem CID103035435
Molecular FormulaC14H28O3
Molecular Weight244.37 g/mol
Exact Mass244.20
IUPAC Name3-ethoxy-7-methoxy-2,2,7-trimethyloctan-4-one
SMILESCCOC(C(=O)CCC(C)(C)OC)C(C)(C)C
InChIInChI=1S/C14H28O3/c1-8-17-12(13(2,3)4)11(15)9-10-14(5,6)16-7/h12H,8-10H2,1-7H3
InChIKeyZQRSKLDYDCAKCL-UHFFFAOYSA-N
XLogP3.21
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.37
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-Ethoxy-2,4,4,6-tetramethyl-6-[(2-methylpropan-2-yl)oxy]heptan-3-one
CID 123230636
2,4,4,6-Tetramethyl-6-[(2-methylpropan-2-yl)oxy]-2-propan-2-yloxyheptan-3-one
CID 123404144
2-Methoxy-2,4,4,6-tetramethyl-6-[(2-methylpropan-2-yl)oxy]heptan-3-one
CID 124013468
2,2,6,8,8-Pentamethyl-1,7-dioxacyclododecane-3,9-dione
CID 139351993
2-Ethoxy-2,6,6-trimethylheptane-3,5-dione
CID 139890922
2,2,6-Trimethyl-6-propan-2-yloxyheptane-3,5-dione
CID 140215818
2-Butan-2-yloxy-2,6,6-trimethylheptane-3,5-dione
CID 140215819
2,2,6-Trimethyl-6-propoxyheptane-3,5-dione
CID 140215820
2-Butoxy-2,6,6-trimethylheptane-3,5-dione
CID 140215821
1-(5-Methoxy-4-oxopentoxy)-6,6-dimethylheptan-4-one
CID 158339742
2-Ethoxy-2,7,7-trimethyloctan-3-one
CID 170042053
2-(2,2-Dimethylpropyl)oxan-3-one
CID 170265514

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-7-methoxy-2,2,7-trimethyloctan-4-one?
The IUPAC name of 3-ethoxy-7-methoxy-2,2,7-trimethyloctan-4-one (CID 103035435) is 3-ethoxy-7-methoxy-2,2,7-trimethyloctan-4-one.
What is the SMILES notation for 3-ethoxy-7-methoxy-2,2,7-trimethyloctan-4-one?
The canonical SMILES for 3-ethoxy-7-methoxy-2,2,7-trimethyloctan-4-one is CCOC(C(=O)CCC(C)(C)OC)C(C)(C)C.
What is the InChIKey of 3-ethoxy-7-methoxy-2,2,7-trimethyloctan-4-one?
The InChIKey is ZQRSKLDYDCAKCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O3/c1-8-17-12(13(2,3)4)11(15)9-10-14(5,6)16-7/h12H,8-10H2,1-7H3.
What are the key properties of 3-ethoxy-7-methoxy-2,2,7-trimethyloctan-4-one?
3-ethoxy-7-methoxy-2,2,7-trimethyloctan-4-one has a molecular weight of 244.37 g/mol, XLogP of 3.21, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-7-methoxy-2,2,7-trimethyloctan-4-one is sourced from PubChem (CID 103035435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).