5,5-dimethyl-3-propoxycyclohex-2-en-1-one

C11H18O2 — CID 57184791

IUPAC5,5-dimethyl-3-propoxycyclohex-2-en-1-one
SMILESCCCOC1=CC(=O)CC(C)(C)C1
InChIInChI=1S/C11H18O2/c1-4-5-13-10-6-9(12)7-11(2,3)8-10/h6H,4-5,7-8H2,1-3H3
InChIKeyQPMJRTRITQOGCE-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.69
Rot. Bonds3

About 5,5-dimethyl-3-propoxycyclohex-2-en-1-one

5,5-dimethyl-3-propoxycyclohex-2-en-1-one (PubChem CID 57184791) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 5,5-dimethyl-3-propoxycyclohex-2-en-1-one.

Molecular Properties

Compound Name5,5-dimethyl-3-propoxycyclohex-2-en-1-one
PubChem CID57184791
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name5,5-dimethyl-3-propoxycyclohex-2-en-1-one
SMILESCCCOC1=CC(=O)CC(C)(C)C1
InChIInChI=1S/C11H18O2/c1-4-5-13-10-6-9(12)7-11(2,3)8-10/h6H,4-5,7-8H2,1-3H3
InChIKeyQPMJRTRITQOGCE-UHFFFAOYSA-N
XLogP2.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-propoxycyclohex-2-en-1-one?
The IUPAC name of 5,5-dimethyl-3-propoxycyclohex-2-en-1-one (CID 57184791) is 5,5-dimethyl-3-propoxycyclohex-2-en-1-one.
What is the SMILES notation for 5,5-dimethyl-3-propoxycyclohex-2-en-1-one?
The canonical SMILES for 5,5-dimethyl-3-propoxycyclohex-2-en-1-one is CCCOC1=CC(=O)CC(C)(C)C1.
What is the InChIKey of 5,5-dimethyl-3-propoxycyclohex-2-en-1-one?
The InChIKey is QPMJRTRITQOGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-4-5-13-10-6-9(12)7-11(2,3)8-10/h6H,4-5,7-8H2,1-3H3.
What are the key properties of 5,5-dimethyl-3-propoxycyclohex-2-en-1-one?
5,5-dimethyl-3-propoxycyclohex-2-en-1-one has a molecular weight of 182.26 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-propoxycyclohex-2-en-1-one is sourced from PubChem (CID 57184791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).