3-[2-(1,3-dioxan-2-yl)ethyl]cyclohex-2-en-1-one

C12H18O3 — CID 11310340

IUPAC3-[2-(1,3-dioxan-2-yl)ethyl]cyclohex-2-en-1-one
SMILESO=C1C=C(CCC2OCCCO2)CCC1
InChIInChI=1S/C12H18O3/c13-11-4-1-3-10(9-11)5-6-12-14-7-2-8-15-12/h9,12H,1-8H2
InChIKeyMTGLDOJTRBOBSW-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.21
Rot. Bonds3

About 3-[2-(1,3-dioxan-2-yl)ethyl]cyclohex-2-en-1-one

3-[2-(1,3-dioxan-2-yl)ethyl]cyclohex-2-en-1-one (PubChem CID 11310340) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 3-[2-(1,3-dioxan-2-yl)ethyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[2-(1,3-dioxan-2-yl)ethyl]cyclohex-2-en-1-one
PubChem CID11310340
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name3-[2-(1,3-dioxan-2-yl)ethyl]cyclohex-2-en-1-one
SMILESO=C1C=C(CCC2OCCCO2)CCC1
InChIInChI=1S/C12H18O3/c13-11-4-1-3-10(9-11)5-6-12-14-7-2-8-15-12/h9,12H,1-8H2
InChIKeyMTGLDOJTRBOBSW-UHFFFAOYSA-N
XLogP2.21
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(Oxan-2-yloxy)butyl]cyclohex-2-en-1-one
CID 135025098
(5S)-3-[2-(1,3-dioxan-2-yl)ethyl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 24776730
3-[4-(1,3-Dioxan-2-yl)butyl]cyclopent-2-en-1-one
CID 134963564
3-[4-(Oxan-2-yloxy)pentyl]cyclohex-2-en-1-one
CID 10730486
3-[6-(Oxan-2-yloxy)hexyl]cyclohex-2-en-1-one
CID 10779149
3-[3-(1,3-Dioxolan-2-yl)propyl]cyclohex-2-en-1-one
CID 12210045
2-(3,3-Diethoxypropyl)cyclohex-2-en-1-one
CID 85749063
3-(2-(1,3-Dioxolan-2-yl)ethyl)cyclohex-2-en-1-one
CID 10921454
2-[7-[(Tetrahydro-2h-pyran-2-yl)oxy]heptyl]-2-cyclopenten-1-one
CID 21325442
Oxan-2-yl 7-(5-oxocyclopenten-1-yl)heptanoate
CID 21521682
Oxan-2-yl 8-(5-oxocyclopenten-1-yl)octanoate
CID 21521699
2-[6-(Oxan-2-yloxy)hexyl]cyclohex-2-en-1-one
CID 56988284

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,3-dioxan-2-yl)ethyl]cyclohex-2-en-1-one?
The IUPAC name of 3-[2-(1,3-dioxan-2-yl)ethyl]cyclohex-2-en-1-one (CID 11310340) is 3-[2-(1,3-dioxan-2-yl)ethyl]cyclohex-2-en-1-one.
What is the SMILES notation for 3-[2-(1,3-dioxan-2-yl)ethyl]cyclohex-2-en-1-one?
The canonical SMILES for 3-[2-(1,3-dioxan-2-yl)ethyl]cyclohex-2-en-1-one is O=C1C=C(CCC2OCCCO2)CCC1.
What is the InChIKey of 3-[2-(1,3-dioxan-2-yl)ethyl]cyclohex-2-en-1-one?
The InChIKey is MTGLDOJTRBOBSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c13-11-4-1-3-10(9-11)5-6-12-14-7-2-8-15-12/h9,12H,1-8H2.
What are the key properties of 3-[2-(1,3-dioxan-2-yl)ethyl]cyclohex-2-en-1-one?
3-[2-(1,3-dioxan-2-yl)ethyl]cyclohex-2-en-1-one has a molecular weight of 210.27 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,3-dioxan-2-yl)ethyl]cyclohex-2-en-1-one is sourced from PubChem (CID 11310340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).