2-ethoxy-6,6-dimethylheptan-3-one

C11H22O2 — CID 64539235

IUPAC2-ethoxy-6,6-dimethylheptan-3-one
SMILESCCOC(C)C(=O)CCC(C)(C)C
InChIInChI=1S/C11H22O2/c1-6-13-9(2)10(12)7-8-11(3,4)5/h9H,6-8H2,1-5H3
InChIKeyZRFZWXBSJDLCAT-UHFFFAOYSA-N
MW186.29 g/mol
LogP2.81
Rot. Bonds5

About 2-ethoxy-6,6-dimethylheptan-3-one

2-ethoxy-6,6-dimethylheptan-3-one (PubChem CID 64539235) has the molecular formula C11H22O2 and a molecular weight of 186.29 g/mol. Its IUPAC name is 2-ethoxy-6,6-dimethylheptan-3-one.

Molecular Properties

Compound Name2-ethoxy-6,6-dimethylheptan-3-one
PubChem CID64539235
Molecular FormulaC11H22O2
Molecular Weight186.29 g/mol
Exact Mass186.16
IUPAC Name2-ethoxy-6,6-dimethylheptan-3-one
SMILESCCOC(C)C(=O)CCC(C)(C)C
InChIInChI=1S/C11H22O2/c1-6-13-9(2)10(12)7-8-11(3,4)5/h9H,6-8H2,1-5H3
InChIKeyZRFZWXBSJDLCAT-UHFFFAOYSA-N
XLogP2.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
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

2-ethoxy-6-methylheptan-3-one
CID 64539848
3,7,7-trimethyloctan-4-one
CID 63717585
ethyl 5-ethoxy-4-oxohexanoate
CID 66324240
4-ethoxy-2,2-dimethylpentan-3-one
CID 64540696
2-ethoxy-5-methylheptan-3-one
CID 64540469
(3S)-3-amino-2,7,7-trimethyloctan-4-one
CID 89201643
2-ethoxy-5-methylhex-5-en-3-one
CID 79178457
2-ethoxy-5-methylideneheptan-3-one
CID 66046478
2-ethoxypropanoic acid;methane
CID 160636954
butan-2-yl 4,4-dimethylpentanoate
CID 89192130
3-ethoxy-7-methoxy-2,2,7-trimethyloctan-4-one
CID 103035435
sodium 2-ethoxypropanoate
CID 141029681

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-6,6-dimethylheptan-3-one?
The IUPAC name of 2-ethoxy-6,6-dimethylheptan-3-one (CID 64539235) is 2-ethoxy-6,6-dimethylheptan-3-one.
What is the SMILES notation for 2-ethoxy-6,6-dimethylheptan-3-one?
The canonical SMILES for 2-ethoxy-6,6-dimethylheptan-3-one is CCOC(C)C(=O)CCC(C)(C)C.
What is the InChIKey of 2-ethoxy-6,6-dimethylheptan-3-one?
The InChIKey is ZRFZWXBSJDLCAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O2/c1-6-13-9(2)10(12)7-8-11(3,4)5/h9H,6-8H2,1-5H3.
What are the key properties of 2-ethoxy-6,6-dimethylheptan-3-one?
2-ethoxy-6,6-dimethylheptan-3-one has a molecular weight of 186.29 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-6,6-dimethylheptan-3-one is sourced from PubChem (CID 64539235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).