3-ethoxy-3,5-dimethylheptan-4-one

C11H22O2 — CID 116746837

IUPAC3-ethoxy-3,5-dimethylheptan-4-one
SMILESCCOC(C)(CC)C(=O)C(C)CC
InChIInChI=1S/C11H22O2/c1-6-9(4)10(12)11(5,7-2)13-8-3/h9H,6-8H2,1-5H3
InChIKeyAFQNHNVVNIBZAT-UHFFFAOYSA-N
MW186.29 g/mol
LogP2.81
Rot. Bonds6

About 3-ethoxy-3,5-dimethylheptan-4-one

3-ethoxy-3,5-dimethylheptan-4-one (PubChem CID 116746837) has the molecular formula C11H22O2 and a molecular weight of 186.29 g/mol. Its IUPAC name is 3-ethoxy-3,5-dimethylheptan-4-one.

Molecular Properties

Compound Name3-ethoxy-3,5-dimethylheptan-4-one
PubChem CID116746837
Molecular FormulaC11H22O2
Molecular Weight186.29 g/mol
Exact Mass186.16
IUPAC Name3-ethoxy-3,5-dimethylheptan-4-one
SMILESCCOC(C)(CC)C(=O)C(C)CC
InChIInChI=1S/C11H22O2/c1-6-9(4)10(12)11(5,7-2)13-8-3/h9H,6-8H2,1-5H3
InChIKeyAFQNHNVVNIBZAT-UHFFFAOYSA-N
XLogP2.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.29
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3,3-diethyl-5-methylheptan-4-one
CID 13379790
ethyl 2-ethoxy-2-methylbutanoate
CID 21285842
3-iodo-3,5-dimethylheptan-4-one
CID 123424178
ethyl 2,2,4-trimethyl-3-oxohexanoate
CID 63717246
4-ethoxy-4-methyl-2-(3,4,4-trimethyloctan-3-yloxy)hexan-3-one
CID 155010875
3-ethoxy-3-methyloctan-4-one
CID 116747000
2-ethoxy-2,4-dimethylheptan-3-one
CID 107896398
3,5,5,7,7-pentamethyloctan-4-one
CID 91183848
5-ethoxy-5-methylhept-1-en-4-one
CID 116746804
2-ethoxy-2,5-dimethylhexanoic acid
CID 78969490
ethyl 4-ethoxy-2,2,4-trimethyl-3-oxohexanoate
CID 116774844
2,4-dimethyl-2-methylsulfonylhexan-3-one
CID 115787951

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-3,5-dimethylheptan-4-one?
The IUPAC name of 3-ethoxy-3,5-dimethylheptan-4-one (CID 116746837) is 3-ethoxy-3,5-dimethylheptan-4-one.
What is the SMILES notation for 3-ethoxy-3,5-dimethylheptan-4-one?
The canonical SMILES for 3-ethoxy-3,5-dimethylheptan-4-one is CCOC(C)(CC)C(=O)C(C)CC.
What is the InChIKey of 3-ethoxy-3,5-dimethylheptan-4-one?
The InChIKey is AFQNHNVVNIBZAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O2/c1-6-9(4)10(12)11(5,7-2)13-8-3/h9H,6-8H2,1-5H3.
What are the key properties of 3-ethoxy-3,5-dimethylheptan-4-one?
3-ethoxy-3,5-dimethylheptan-4-one has a molecular weight of 186.29 g/mol, XLogP of 2.81, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-3,5-dimethylheptan-4-one is sourced from PubChem (CID 116746837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).