1-(1,4-dioxan-2-yl)-3-ethylheptan-1-one

C13H24O3 — CID 65351055

IUPAC1-(1,4-dioxan-2-yl)-3-ethylheptan-1-one
SMILESCCCCC(CC)CC(=O)C1COCCO1
InChIInChI=1S/C13H24O3/c1-3-5-6-11(4-2)9-12(14)13-10-15-7-8-16-13/h11,13H,3-10H2,1-2H3
InChIKeyOJTQWBLYSYMBKU-UHFFFAOYSA-N
MW228.33 g/mol
LogP2.58
Rot. Bonds7

About 1-(1,4-dioxan-2-yl)-3-ethylheptan-1-one

1-(1,4-dioxan-2-yl)-3-ethylheptan-1-one (PubChem CID 65351055) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is 1-(1,4-dioxan-2-yl)-3-ethylheptan-1-one.

Molecular Properties

Compound Name1-(1,4-dioxan-2-yl)-3-ethylheptan-1-one
PubChem CID65351055
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Name1-(1,4-dioxan-2-yl)-3-ethylheptan-1-one
SMILESCCCCC(CC)CC(=O)C1COCCO1
InChIInChI=1S/C13H24O3/c1-3-5-6-11(4-2)9-12(14)13-10-15-7-8-16-13/h11,13H,3-10H2,1-2H3
InChIKeyOJTQWBLYSYMBKU-UHFFFAOYSA-N
XLogP2.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,4-dioxan-2-yl)tridecan-1-one
CID 65350783
1-(1,4-dioxan-2-yl)-2-methylpentan-1-one
CID 107891217
4-(3-ethylheptanoyl)morpholine-2-carboxylic acid
CID 119239968
butyl 1,4-dioxane-2-carboxylate
CID 112727937
1-(1,4-dioxan-2-yl)-2-ethoxyethanone
CID 115278581
3-ethyl-1-(3-tricyclo[3.2.1.02,4]octanyl)heptan-1-one
CID 114097291
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-3-ethylheptan-1-one
CID 106600750
2-(2-ethylhexyl)oxetane
CID 158420180
2-cyclopropyl-5-ethylnonan-3-one
CID 114963721
zinc bis(3-ethylheptanoate)
CID 159696376
1-(3-aminooxolan-3-yl)-3-ethylheptan-1-one
CID 116579447
1-(1,1-dioxothian-2-yl)-3-ethylheptan-1-one
CID 114963771

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxan-2-yl)-3-ethylheptan-1-one?
The IUPAC name of 1-(1,4-dioxan-2-yl)-3-ethylheptan-1-one (CID 65351055) is 1-(1,4-dioxan-2-yl)-3-ethylheptan-1-one.
What is the SMILES notation for 1-(1,4-dioxan-2-yl)-3-ethylheptan-1-one?
The canonical SMILES for 1-(1,4-dioxan-2-yl)-3-ethylheptan-1-one is CCCCC(CC)CC(=O)C1COCCO1.
What is the InChIKey of 1-(1,4-dioxan-2-yl)-3-ethylheptan-1-one?
The InChIKey is OJTQWBLYSYMBKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3/c1-3-5-6-11(4-2)9-12(14)13-10-15-7-8-16-13/h11,13H,3-10H2,1-2H3.
What are the key properties of 1-(1,4-dioxan-2-yl)-3-ethylheptan-1-one?
1-(1,4-dioxan-2-yl)-3-ethylheptan-1-one has a molecular weight of 228.33 g/mol, XLogP of 2.58, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dioxan-2-yl)-3-ethylheptan-1-one is sourced from PubChem (CID 65351055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).