2,2,6-trimethyl-3-propoxyheptan-4-one

C13H26O2 — CID 59143515

IUPAC2,2,6-trimethyl-3-propoxyheptan-4-one
SMILESCCCOC(C(=O)CC(C)C)C(C)(C)C
InChIInChI=1S/C13H26O2/c1-7-8-15-12(13(4,5)6)11(14)9-10(2)3/h10,12H,7-9H2,1-6H3
InChIKeyIHQGYXKRWYBCTP-UHFFFAOYSA-N
MW214.35 g/mol
LogP3.44
Rot. Bonds6

About 2,2,6-trimethyl-3-propoxyheptan-4-one

2,2,6-trimethyl-3-propoxyheptan-4-one (PubChem CID 59143515) has the molecular formula C13H26O2 and a molecular weight of 214.35 g/mol. Its IUPAC name is 2,2,6-trimethyl-3-propoxyheptan-4-one.

Molecular Properties

Compound Name2,2,6-trimethyl-3-propoxyheptan-4-one
PubChem CID59143515
Molecular FormulaC13H26O2
Molecular Weight214.35 g/mol
Exact Mass214.19
IUPAC Name2,2,6-trimethyl-3-propoxyheptan-4-one
SMILESCCCOC(C(=O)CC(C)C)C(C)(C)C
InChIInChI=1S/C13H26O2/c1-7-8-15-12(13(4,5)6)11(14)9-10(2)3/h10,12H,7-9H2,1-6H3
InChIKeyIHQGYXKRWYBCTP-UHFFFAOYSA-N
XLogP3.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.35
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,6-dimethyl-3-propoxyheptan-4-one
CID 59143560
3-(cyclopentylmethoxy)-2,2,6-trimethylheptan-4-one
CID 59143648
3-ethoxy-4,4-dimethyl-1-propoxypentan-2-one
CID 116709951
6-ethyl-3-methoxy-2,2-dimethyloctan-4-one
CID 116709581
2-hydroxy-2,6-dimethyl-3-propan-2-ylheptan-4-one
CID 121013764
(3S)-2,4-dimethyl-3-propoxypentan-2-ol
CID 58469720
butyl 2-hydroxy-5-methyl-3-oxohexanoate
CID 89274822
2,5-dimethyloctan-4-one
CID 88817499
propyl 3-propoxybutanoate
CID 175273522
dipropyl 2,3-bis(2-methylpropyl)but-2-enedioate
CID 123952538
4,5,5-trimethyl-1-propoxyhexan-2-one
CID 115783179
2,5-dimethylheptan-4-one
CID 12580686

Frequently Asked Questions

What is the IUPAC name of 2,2,6-trimethyl-3-propoxyheptan-4-one?
The IUPAC name of 2,2,6-trimethyl-3-propoxyheptan-4-one (CID 59143515) is 2,2,6-trimethyl-3-propoxyheptan-4-one.
What is the SMILES notation for 2,2,6-trimethyl-3-propoxyheptan-4-one?
The canonical SMILES for 2,2,6-trimethyl-3-propoxyheptan-4-one is CCCOC(C(=O)CC(C)C)C(C)(C)C.
What is the InChIKey of 2,2,6-trimethyl-3-propoxyheptan-4-one?
The InChIKey is IHQGYXKRWYBCTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O2/c1-7-8-15-12(13(4,5)6)11(14)9-10(2)3/h10,12H,7-9H2,1-6H3.
What are the key properties of 2,2,6-trimethyl-3-propoxyheptan-4-one?
2,2,6-trimethyl-3-propoxyheptan-4-one has a molecular weight of 214.35 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,6-trimethyl-3-propoxyheptan-4-one is sourced from PubChem (CID 59143515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).