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

C11H16O3 — CID 552123

IUPAC4-(1,3-dioxolan-2-yl)-3,4-dimethylcyclohex-2-en-1-one
SMILESCC1=CC(=O)CCC1(C)C1OCCO1
InChIInChI=1S/C11H16O3/c1-8-7-9(12)3-4-11(8,2)10-13-5-6-14-10/h7,10H,3-6H2,1-2H3
InChIKeyVRMKWKXBLAKJNX-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.67
Rot. Bonds1

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

4-(1,3-dioxolan-2-yl)-3,4-dimethylcyclohex-2-en-1-one (PubChem CID 552123) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 4-(1,3-dioxolan-2-yl)-3,4-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name4-(1,3-dioxolan-2-yl)-3,4-dimethylcyclohex-2-en-1-one
PubChem CID552123
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name4-(1,3-dioxolan-2-yl)-3,4-dimethylcyclohex-2-en-1-one
SMILESCC1=CC(=O)CCC1(C)C1OCCO1
InChIInChI=1S/C11H16O3/c1-8-7-9(12)3-4-11(8,2)10-13-5-6-14-10/h7,10H,3-6H2,1-2H3
InChIKeyVRMKWKXBLAKJNX-UHFFFAOYSA-N
XLogP1.67
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxolan-2-yl)-3,4-dimethylcyclohex-2-en-1-one?
The IUPAC name of 4-(1,3-dioxolan-2-yl)-3,4-dimethylcyclohex-2-en-1-one (CID 552123) is 4-(1,3-dioxolan-2-yl)-3,4-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 4-(1,3-dioxolan-2-yl)-3,4-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 4-(1,3-dioxolan-2-yl)-3,4-dimethylcyclohex-2-en-1-one is CC1=CC(=O)CCC1(C)C1OCCO1.
What is the InChIKey of 4-(1,3-dioxolan-2-yl)-3,4-dimethylcyclohex-2-en-1-one?
The InChIKey is VRMKWKXBLAKJNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-8-7-9(12)3-4-11(8,2)10-13-5-6-14-10/h7,10H,3-6H2,1-2H3.
What are the key properties of 4-(1,3-dioxolan-2-yl)-3,4-dimethylcyclohex-2-en-1-one?
4-(1,3-dioxolan-2-yl)-3,4-dimethylcyclohex-2-en-1-one has a molecular weight of 196.25 g/mol, XLogP of 1.67, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxolan-2-yl)-3,4-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 552123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).