2-cyclohexyl-5-ethyl-5-methyl-1,3-dioxan-4-one

C13H22O3 — CID 158347322

IUPAC2-cyclohexyl-5-ethyl-5-methyl-1,3-dioxan-4-one
SMILESCCC1(C)COC(C2CCCCC2)OC1=O
InChIInChI=1S/C13H22O3/c1-3-13(2)9-15-11(16-12(13)14)10-7-5-4-6-8-10/h10-11H,3-9H2,1-2H3
InChIKeySFFMNPAYZNOUKM-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.88
Rot. Bonds2

About 2-cyclohexyl-5-ethyl-5-methyl-1,3-dioxan-4-one

2-cyclohexyl-5-ethyl-5-methyl-1,3-dioxan-4-one (PubChem CID 158347322) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is 2-cyclohexyl-5-ethyl-5-methyl-1,3-dioxan-4-one.

Molecular Properties

Compound Name2-cyclohexyl-5-ethyl-5-methyl-1,3-dioxan-4-one
PubChem CID158347322
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name2-cyclohexyl-5-ethyl-5-methyl-1,3-dioxan-4-one
SMILESCCC1(C)COC(C2CCCCC2)OC1=O
InChIInChI=1S/C13H22O3/c1-3-13(2)9-15-11(16-12(13)14)10-7-5-4-6-8-10/h10-11H,3-9H2,1-2H3
InChIKeySFFMNPAYZNOUKM-UHFFFAOYSA-N
XLogP2.88
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-5-ethyl-5-methyl-1,3-dioxan-4-one?
The IUPAC name of 2-cyclohexyl-5-ethyl-5-methyl-1,3-dioxan-4-one (CID 158347322) is 2-cyclohexyl-5-ethyl-5-methyl-1,3-dioxan-4-one.
What is the SMILES notation for 2-cyclohexyl-5-ethyl-5-methyl-1,3-dioxan-4-one?
The canonical SMILES for 2-cyclohexyl-5-ethyl-5-methyl-1,3-dioxan-4-one is CCC1(C)COC(C2CCCCC2)OC1=O.
What is the InChIKey of 2-cyclohexyl-5-ethyl-5-methyl-1,3-dioxan-4-one?
The InChIKey is SFFMNPAYZNOUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-3-13(2)9-15-11(16-12(13)14)10-7-5-4-6-8-10/h10-11H,3-9H2,1-2H3.
What are the key properties of 2-cyclohexyl-5-ethyl-5-methyl-1,3-dioxan-4-one?
2-cyclohexyl-5-ethyl-5-methyl-1,3-dioxan-4-one has a molecular weight of 226.32 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-5-ethyl-5-methyl-1,3-dioxan-4-one is sourced from PubChem (CID 158347322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).