4-[2-(5-methyl-1,3-dioxan-2-yl)ethyl]cyclohexan-1-one

C13H22O3 — CID 59951217

IUPAC4-[2-(5-methyl-1,3-dioxan-2-yl)ethyl]cyclohexan-1-one
SMILESCC1COC(CCC2CCC(=O)CC2)OC1
InChIInChI=1S/C13H22O3/c1-10-8-15-13(16-9-10)7-4-11-2-5-12(14)6-3-11/h10-11,13H,2-9H2,1H3
InChIKeyWAHUAQDLCFMAIB-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.53
Rot. Bonds3

About 4-[2-(5-methyl-1,3-dioxan-2-yl)ethyl]cyclohexan-1-one

4-[2-(5-methyl-1,3-dioxan-2-yl)ethyl]cyclohexan-1-one (PubChem CID 59951217) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is 4-[2-(5-methyl-1,3-dioxan-2-yl)ethyl]cyclohexan-1-one.

Molecular Properties

Compound Name4-[2-(5-methyl-1,3-dioxan-2-yl)ethyl]cyclohexan-1-one
PubChem CID59951217
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name4-[2-(5-methyl-1,3-dioxan-2-yl)ethyl]cyclohexan-1-one
SMILESCC1COC(CCC2CCC(=O)CC2)OC1
InChIInChI=1S/C13H22O3/c1-10-8-15-13(16-9-10)7-4-11-2-5-12(14)6-3-11/h10-11,13H,2-9H2,1H3
InChIKeyWAHUAQDLCFMAIB-UHFFFAOYSA-N
XLogP2.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,2-Diethoxyethyl)cyclohexanone
CID 568502
3-(1,3-Dioxan-2-yl)cyclohexanone
CID 14388142
2-(Dimethoxymethyl)cyclohexan-1-one
CID 10931885
2-(Diethoxymethyl)cyclohexan-1-one
CID 10943510
1-Cyclohexyl-3-(1,3-dioxan-2-yl)propan-1-one
CID 102370090
Methyl 4-(1,3-dioxan-2-yl)cyclohexane-1-carboxylate
CID 11379181
3-[2-(1,3-Dioxolan-2-yl)ethyl]cyclohexanone
CID 11183218
(3R)-3-[2-(1,3-dioxan-2-yl)ethyl]-3-methylcyclohexan-1-one
CID 11229880
2-(1,3-Dioxan-2-yl)cyclohexan-1-one
CID 13512124
2-(5,5-Dimethyl-1,3-dioxan-2-yl)cyclohexan-1-one
CID 13512125
(2R,5R,6R)-2-cyclohexyl-6-methyl-5-nonyl-1,3-dioxan-4-one
CID 15153401
3-[2-(1,3-Dioxan-2-yl)ethyl]-3-methylcyclohexanone
CID 24977056

Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-methyl-1,3-dioxan-2-yl)ethyl]cyclohexan-1-one?
The IUPAC name of 4-[2-(5-methyl-1,3-dioxan-2-yl)ethyl]cyclohexan-1-one (CID 59951217) is 4-[2-(5-methyl-1,3-dioxan-2-yl)ethyl]cyclohexan-1-one.
What is the SMILES notation for 4-[2-(5-methyl-1,3-dioxan-2-yl)ethyl]cyclohexan-1-one?
The canonical SMILES for 4-[2-(5-methyl-1,3-dioxan-2-yl)ethyl]cyclohexan-1-one is CC1COC(CCC2CCC(=O)CC2)OC1.
What is the InChIKey of 4-[2-(5-methyl-1,3-dioxan-2-yl)ethyl]cyclohexan-1-one?
The InChIKey is WAHUAQDLCFMAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-10-8-15-13(16-9-10)7-4-11-2-5-12(14)6-3-11/h10-11,13H,2-9H2,1H3.
What are the key properties of 4-[2-(5-methyl-1,3-dioxan-2-yl)ethyl]cyclohexan-1-one?
4-[2-(5-methyl-1,3-dioxan-2-yl)ethyl]cyclohexan-1-one has a molecular weight of 226.32 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-methyl-1,3-dioxan-2-yl)ethyl]cyclohexan-1-one is sourced from PubChem (CID 59951217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).