2-(1,3-dioxolan-2-ylmethyl)-4,4-dimethylcyclohex-2-en-1-one

C12H18O3 — CID 10727158

IUPAC2-(1,3-dioxolan-2-ylmethyl)-4,4-dimethylcyclohex-2-en-1-one
SMILESCC1(C)C=C(CC2OCCO2)C(=O)CC1
InChIInChI=1S/C12H18O3/c1-12(2)4-3-10(13)9(8-12)7-11-14-5-6-15-11/h8,11H,3-7H2,1-2H3
InChIKeySMAYCUZCWULJIM-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.06
Rot. Bonds2

About 2-(1,3-dioxolan-2-ylmethyl)-4,4-dimethylcyclohex-2-en-1-one

2-(1,3-dioxolan-2-ylmethyl)-4,4-dimethylcyclohex-2-en-1-one (PubChem CID 10727158) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 2-(1,3-dioxolan-2-ylmethyl)-4,4-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(1,3-dioxolan-2-ylmethyl)-4,4-dimethylcyclohex-2-en-1-one
PubChem CID10727158
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name2-(1,3-dioxolan-2-ylmethyl)-4,4-dimethylcyclohex-2-en-1-one
SMILESCC1(C)C=C(CC2OCCO2)C(=O)CC1
InChIInChI=1S/C12H18O3/c1-12(2)4-3-10(13)9(8-12)7-11-14-5-6-15-11/h8,11H,3-7H2,1-2H3
InChIKeySMAYCUZCWULJIM-UHFFFAOYSA-N
XLogP2.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxolan-2-ylmethyl)-4,4-dimethylcyclohex-2-en-1-one?
The IUPAC name of 2-(1,3-dioxolan-2-ylmethyl)-4,4-dimethylcyclohex-2-en-1-one (CID 10727158) is 2-(1,3-dioxolan-2-ylmethyl)-4,4-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 2-(1,3-dioxolan-2-ylmethyl)-4,4-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 2-(1,3-dioxolan-2-ylmethyl)-4,4-dimethylcyclohex-2-en-1-one is CC1(C)C=C(CC2OCCO2)C(=O)CC1.
What is the InChIKey of 2-(1,3-dioxolan-2-ylmethyl)-4,4-dimethylcyclohex-2-en-1-one?
The InChIKey is SMAYCUZCWULJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-12(2)4-3-10(13)9(8-12)7-11-14-5-6-15-11/h8,11H,3-7H2,1-2H3.
What are the key properties of 2-(1,3-dioxolan-2-ylmethyl)-4,4-dimethylcyclohex-2-en-1-one?
2-(1,3-dioxolan-2-ylmethyl)-4,4-dimethylcyclohex-2-en-1-one has a molecular weight of 210.27 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxolan-2-ylmethyl)-4,4-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 10727158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).