4-(2,5,5-trimethyl-1,3-dioxan-2-yl)cyclohexan-1-one

C13H22O3 — CID 23147947

IUPAC4-(2,5,5-trimethyl-1,3-dioxan-2-yl)cyclohexan-1-one
SMILESCC1(C)COC(C)(C2CCC(=O)CC2)OC1
InChIInChI=1S/C13H22O3/c1-12(2)8-15-13(3,16-9-12)10-4-6-11(14)7-5-10/h10H,4-9H2,1-3H3
InChIKeyCAMVFYGSBJGHJQ-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.53
Rot. Bonds1

About 4-(2,5,5-trimethyl-1,3-dioxan-2-yl)cyclohexan-1-one

4-(2,5,5-trimethyl-1,3-dioxan-2-yl)cyclohexan-1-one (PubChem CID 23147947) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is 4-(2,5,5-trimethyl-1,3-dioxan-2-yl)cyclohexan-1-one.

Molecular Properties

Compound Name4-(2,5,5-trimethyl-1,3-dioxan-2-yl)cyclohexan-1-one
PubChem CID23147947
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name4-(2,5,5-trimethyl-1,3-dioxan-2-yl)cyclohexan-1-one
SMILESCC1(C)COC(C)(C2CCC(=O)CC2)OC1
InChIInChI=1S/C13H22O3/c1-12(2)8-15-13(3,16-9-12)10-4-6-11(14)7-5-10/h10H,4-9H2,1-3H3
InChIKeyCAMVFYGSBJGHJQ-UHFFFAOYSA-N
XLogP2.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
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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Frequently Asked Questions

What is the IUPAC name of 4-(2,5,5-trimethyl-1,3-dioxan-2-yl)cyclohexan-1-one?
The IUPAC name of 4-(2,5,5-trimethyl-1,3-dioxan-2-yl)cyclohexan-1-one (CID 23147947) is 4-(2,5,5-trimethyl-1,3-dioxan-2-yl)cyclohexan-1-one.
What is the SMILES notation for 4-(2,5,5-trimethyl-1,3-dioxan-2-yl)cyclohexan-1-one?
The canonical SMILES for 4-(2,5,5-trimethyl-1,3-dioxan-2-yl)cyclohexan-1-one is CC1(C)COC(C)(C2CCC(=O)CC2)OC1.
What is the InChIKey of 4-(2,5,5-trimethyl-1,3-dioxan-2-yl)cyclohexan-1-one?
The InChIKey is CAMVFYGSBJGHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-12(2)8-15-13(3,16-9-12)10-4-6-11(14)7-5-10/h10H,4-9H2,1-3H3.
What are the key properties of 4-(2,5,5-trimethyl-1,3-dioxan-2-yl)cyclohexan-1-one?
4-(2,5,5-trimethyl-1,3-dioxan-2-yl)cyclohexan-1-one has a molecular weight of 226.32 g/mol, XLogP of 2.53, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5,5-trimethyl-1,3-dioxan-2-yl)cyclohexan-1-one is sourced from PubChem (CID 23147947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).