3-(3-chloro-5-methoxyphenyl)-2,2-dimethylcyclobutan-1-one

C13H15ClO2 — CID 15536048

IUPAC3-(3-chloro-5-methoxyphenyl)-2,2-dimethylcyclobutan-1-one
SMILESCOc1cc(Cl)cc(C2CC(=O)C2(C)C)c1
InChIInChI=1S/C13H15ClO2/c1-13(2)11(7-12(13)15)8-4-9(14)6-10(5-8)16-3/h4-6,11H,7H2,1-3H3
InChIKeyCUMARUGTAUNQEK-UHFFFAOYSA-N
MW238.71 g/mol
LogP3.43
Rot. Bonds2

About 3-(3-chloro-5-methoxyphenyl)-2,2-dimethylcyclobutan-1-one

3-(3-chloro-5-methoxyphenyl)-2,2-dimethylcyclobutan-1-one (PubChem CID 15536048) has the molecular formula C13H15ClO2 and a molecular weight of 238.71 g/mol. Its IUPAC name is 3-(3-chloro-5-methoxyphenyl)-2,2-dimethylcyclobutan-1-one.

Molecular Properties

Compound Name3-(3-chloro-5-methoxyphenyl)-2,2-dimethylcyclobutan-1-one
PubChem CID15536048
Molecular FormulaC13H15ClO2
Molecular Weight238.71 g/mol
Exact Mass238.08
IUPAC Name3-(3-chloro-5-methoxyphenyl)-2,2-dimethylcyclobutan-1-one
SMILESCOc1cc(Cl)cc(C2CC(=O)C2(C)C)c1
InChIInChI=1S/C13H15ClO2/c1-13(2)11(7-12(13)15)8-4-9(14)6-10(5-8)16-3/h4-6,11H,7H2,1-3H3
InChIKeyCUMARUGTAUNQEK-UHFFFAOYSA-N
XLogP3.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.71
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-5-methoxyphenyl)-2,2-dimethylcyclobutan-1-one?
The IUPAC name of 3-(3-chloro-5-methoxyphenyl)-2,2-dimethylcyclobutan-1-one (CID 15536048) is 3-(3-chloro-5-methoxyphenyl)-2,2-dimethylcyclobutan-1-one.
What is the SMILES notation for 3-(3-chloro-5-methoxyphenyl)-2,2-dimethylcyclobutan-1-one?
The canonical SMILES for 3-(3-chloro-5-methoxyphenyl)-2,2-dimethylcyclobutan-1-one is COc1cc(Cl)cc(C2CC(=O)C2(C)C)c1.
What is the InChIKey of 3-(3-chloro-5-methoxyphenyl)-2,2-dimethylcyclobutan-1-one?
The InChIKey is CUMARUGTAUNQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO2/c1-13(2)11(7-12(13)15)8-4-9(14)6-10(5-8)16-3/h4-6,11H,7H2,1-3H3.
What are the key properties of 3-(3-chloro-5-methoxyphenyl)-2,2-dimethylcyclobutan-1-one?
3-(3-chloro-5-methoxyphenyl)-2,2-dimethylcyclobutan-1-one has a molecular weight of 238.71 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-5-methoxyphenyl)-2,2-dimethylcyclobutan-1-one is sourced from PubChem (CID 15536048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).