2-(1,3-dioxan-2-ylmethyl)cyclohexan-1-one

C11H18O3 — CID 102370100

IUPAC2-(1,3-dioxan-2-ylmethyl)cyclohexan-1-one
SMILESO=C1CCCCC1CC1OCCCO1
InChIInChI=1S/C11H18O3/c12-10-5-2-1-4-9(10)8-11-13-6-3-7-14-11/h9,11H,1-8H2
InChIKeyFKDGBDVNRUHSCX-UHFFFAOYSA-N
MW198.26 g/mol
LogP1.90
Rot. Bonds2

About 2-(1,3-dioxan-2-ylmethyl)cyclohexan-1-one

2-(1,3-dioxan-2-ylmethyl)cyclohexan-1-one (PubChem CID 102370100) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 2-(1,3-dioxan-2-ylmethyl)cyclohexan-1-one.

Molecular Properties

Compound Name2-(1,3-dioxan-2-ylmethyl)cyclohexan-1-one
PubChem CID102370100
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name2-(1,3-dioxan-2-ylmethyl)cyclohexan-1-one
SMILESO=C1CCCCC1CC1OCCCO1
InChIInChI=1S/C11H18O3/c12-10-5-2-1-4-9(10)8-11-13-6-3-7-14-11/h9,11H,1-8H2
InChIKeyFKDGBDVNRUHSCX-UHFFFAOYSA-N
XLogP1.90
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxan-2-ylmethyl)cyclohexan-1-one?
The IUPAC name of 2-(1,3-dioxan-2-ylmethyl)cyclohexan-1-one (CID 102370100) is 2-(1,3-dioxan-2-ylmethyl)cyclohexan-1-one.
What is the SMILES notation for 2-(1,3-dioxan-2-ylmethyl)cyclohexan-1-one?
The canonical SMILES for 2-(1,3-dioxan-2-ylmethyl)cyclohexan-1-one is O=C1CCCCC1CC1OCCCO1.
What is the InChIKey of 2-(1,3-dioxan-2-ylmethyl)cyclohexan-1-one?
The InChIKey is FKDGBDVNRUHSCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c12-10-5-2-1-4-9(10)8-11-13-6-3-7-14-11/h9,11H,1-8H2.
What are the key properties of 2-(1,3-dioxan-2-ylmethyl)cyclohexan-1-one?
2-(1,3-dioxan-2-ylmethyl)cyclohexan-1-one has a molecular weight of 198.26 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxan-2-ylmethyl)cyclohexan-1-one is sourced from PubChem (CID 102370100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).