5,5-dimethyl-3-(4-propoxyphenyl)cyclohex-2-en-1-one

C17H22O2 — CID 65177401

IUPAC5,5-dimethyl-3-(4-propoxyphenyl)cyclohex-2-en-1-one
SMILESCCCOc1ccc(C2=CC(=O)CC(C)(C)C2)cc1
InChIInChI=1S/C17H22O2/c1-4-9-19-16-7-5-13(6-8-16)14-10-15(18)12-17(2,3)11-14/h5-8,10H,4,9,11-12H2,1-3H3
InChIKeyUYKGVYVMKSNGDV-UHFFFAOYSA-N
MW258.36 g/mol
LogP4.25
Rot. Bonds4

About 5,5-dimethyl-3-(4-propoxyphenyl)cyclohex-2-en-1-one

5,5-dimethyl-3-(4-propoxyphenyl)cyclohex-2-en-1-one (PubChem CID 65177401) has the molecular formula C17H22O2 and a molecular weight of 258.36 g/mol. Its IUPAC name is 5,5-dimethyl-3-(4-propoxyphenyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name5,5-dimethyl-3-(4-propoxyphenyl)cyclohex-2-en-1-one
PubChem CID65177401
Molecular FormulaC17H22O2
Molecular Weight258.36 g/mol
Exact Mass258.16
IUPAC Name5,5-dimethyl-3-(4-propoxyphenyl)cyclohex-2-en-1-one
SMILESCCCOc1ccc(C2=CC(=O)CC(C)(C)C2)cc1
InChIInChI=1S/C17H22O2/c1-4-9-19-16-7-5-13(6-8-16)14-10-15(18)12-17(2,3)11-14/h5-8,10H,4,9,11-12H2,1-3H3
InChIKeyUYKGVYVMKSNGDV-UHFFFAOYSA-N
XLogP4.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 54.25
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-(4-propoxyphenyl)cyclohex-2-en-1-one?
The IUPAC name of 5,5-dimethyl-3-(4-propoxyphenyl)cyclohex-2-en-1-one (CID 65177401) is 5,5-dimethyl-3-(4-propoxyphenyl)cyclohex-2-en-1-one.
What is the SMILES notation for 5,5-dimethyl-3-(4-propoxyphenyl)cyclohex-2-en-1-one?
The canonical SMILES for 5,5-dimethyl-3-(4-propoxyphenyl)cyclohex-2-en-1-one is CCCOc1ccc(C2=CC(=O)CC(C)(C)C2)cc1.
What is the InChIKey of 5,5-dimethyl-3-(4-propoxyphenyl)cyclohex-2-en-1-one?
The InChIKey is UYKGVYVMKSNGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O2/c1-4-9-19-16-7-5-13(6-8-16)14-10-15(18)12-17(2,3)11-14/h5-8,10H,4,9,11-12H2,1-3H3.
What are the key properties of 5,5-dimethyl-3-(4-propoxyphenyl)cyclohex-2-en-1-one?
5,5-dimethyl-3-(4-propoxyphenyl)cyclohex-2-en-1-one has a molecular weight of 258.36 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-(4-propoxyphenyl)cyclohex-2-en-1-one is sourced from PubChem (CID 65177401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).