3-methyl-6-[(4-methyl-1,3-dioxetan-2-yl)methyl]cyclohex-2-en-1-one

C11H16O3 — CID 70339290

IUPAC3-methyl-6-[(4-methyl-1,3-dioxetan-2-yl)methyl]cyclohex-2-en-1-one
SMILESCC1=CC(=O)C(CC2OC(C)O2)CC1
InChIInChI=1S/C11H16O3/c1-7-3-4-9(10(12)5-7)6-11-13-8(2)14-11/h5,8-9,11H,3-4,6H2,1-2H3
InChIKeyHKSSHDSABPQYNS-UHFFFAOYSA-N
MW196.25 g/mol
LogP2.02
Rot. Bonds2

About 3-methyl-6-[(4-methyl-1,3-dioxetan-2-yl)methyl]cyclohex-2-en-1-one

3-methyl-6-[(4-methyl-1,3-dioxetan-2-yl)methyl]cyclohex-2-en-1-one (PubChem CID 70339290) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 3-methyl-6-[(4-methyl-1,3-dioxetan-2-yl)methyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-methyl-6-[(4-methyl-1,3-dioxetan-2-yl)methyl]cyclohex-2-en-1-one
PubChem CID70339290
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name3-methyl-6-[(4-methyl-1,3-dioxetan-2-yl)methyl]cyclohex-2-en-1-one
SMILESCC1=CC(=O)C(CC2OC(C)O2)CC1
InChIInChI=1S/C11H16O3/c1-7-3-4-9(10(12)5-7)6-11-13-8(2)14-11/h5,8-9,11H,3-4,6H2,1-2H3
InChIKeyHKSSHDSABPQYNS-UHFFFAOYSA-N
XLogP2.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-[(4-methyl-1,3-dioxetan-2-yl)methyl]cyclohex-2-en-1-one?
The IUPAC name of 3-methyl-6-[(4-methyl-1,3-dioxetan-2-yl)methyl]cyclohex-2-en-1-one (CID 70339290) is 3-methyl-6-[(4-methyl-1,3-dioxetan-2-yl)methyl]cyclohex-2-en-1-one.
What is the SMILES notation for 3-methyl-6-[(4-methyl-1,3-dioxetan-2-yl)methyl]cyclohex-2-en-1-one?
The canonical SMILES for 3-methyl-6-[(4-methyl-1,3-dioxetan-2-yl)methyl]cyclohex-2-en-1-one is CC1=CC(=O)C(CC2OC(C)O2)CC1.
What is the InChIKey of 3-methyl-6-[(4-methyl-1,3-dioxetan-2-yl)methyl]cyclohex-2-en-1-one?
The InChIKey is HKSSHDSABPQYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-7-3-4-9(10(12)5-7)6-11-13-8(2)14-11/h5,8-9,11H,3-4,6H2,1-2H3.
What are the key properties of 3-methyl-6-[(4-methyl-1,3-dioxetan-2-yl)methyl]cyclohex-2-en-1-one?
3-methyl-6-[(4-methyl-1,3-dioxetan-2-yl)methyl]cyclohex-2-en-1-one has a molecular weight of 196.25 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-[(4-methyl-1,3-dioxetan-2-yl)methyl]cyclohex-2-en-1-one is sourced from PubChem (CID 70339290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).