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

C13H22O3 — CID 24977056

IUPAC3-[2-(1,3-dioxan-2-yl)ethyl]-3-methylcyclohexan-1-one
SMILESCC1(CCC2OCCCO2)CCCC(=O)C1
InChIInChI=1S/C13H22O3/c1-13(6-2-4-11(14)10-13)7-5-12-15-8-3-9-16-12/h12H,2-10H2,1H3
InChIKeyMHUPYFSXLSSHHR-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.68
Rot. Bonds3

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

3-[2-(1,3-dioxan-2-yl)ethyl]-3-methylcyclohexan-1-one (PubChem CID 24977056) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is 3-[2-(1,3-dioxan-2-yl)ethyl]-3-methylcyclohexan-1-one.

Molecular Properties

Compound Name3-[2-(1,3-dioxan-2-yl)ethyl]-3-methylcyclohexan-1-one
PubChem CID24977056
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name3-[2-(1,3-dioxan-2-yl)ethyl]-3-methylcyclohexan-1-one
SMILESCC1(CCC2OCCCO2)CCCC(=O)C1
InChIInChI=1S/C13H22O3/c1-13(6-2-4-11(14)10-13)7-5-12-15-8-3-9-16-12/h12H,2-10H2,1H3
InChIKeyMHUPYFSXLSSHHR-UHFFFAOYSA-N
XLogP2.68
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 ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,3-dioxan-2-yl)ethyl]-3-methylcyclohexan-1-one?
The IUPAC name of 3-[2-(1,3-dioxan-2-yl)ethyl]-3-methylcyclohexan-1-one (CID 24977056) is 3-[2-(1,3-dioxan-2-yl)ethyl]-3-methylcyclohexan-1-one.
What is the SMILES notation for 3-[2-(1,3-dioxan-2-yl)ethyl]-3-methylcyclohexan-1-one?
The canonical SMILES for 3-[2-(1,3-dioxan-2-yl)ethyl]-3-methylcyclohexan-1-one is CC1(CCC2OCCCO2)CCCC(=O)C1.
What is the InChIKey of 3-[2-(1,3-dioxan-2-yl)ethyl]-3-methylcyclohexan-1-one?
The InChIKey is MHUPYFSXLSSHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-13(6-2-4-11(14)10-13)7-5-12-15-8-3-9-16-12/h12H,2-10H2,1H3.
What are the key properties of 3-[2-(1,3-dioxan-2-yl)ethyl]-3-methylcyclohexan-1-one?
3-[2-(1,3-dioxan-2-yl)ethyl]-3-methylcyclohexan-1-one has a molecular weight of 226.32 g/mol, XLogP of 2.68, 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]-3-methylcyclohexan-1-one is sourced from PubChem (CID 24977056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).