1-(2,5-dimethylphenoxy)spiro[3.5]nonan-3-one

C17H22O2 — CID 66369239

IUPAC1-(2,5-dimethylphenoxy)spiro[3.5]nonan-3-one
SMILESCc1ccc(C)c(OC2CC(=O)C23CCCCC3)c1
InChIInChI=1S/C17H22O2/c1-12-6-7-13(2)14(10-12)19-16-11-15(18)17(16)8-4-3-5-9-17/h6-7,10,16H,3-5,8-9,11H2,1-2H3
InChIKeyDRYYYCIFSQHFPE-UHFFFAOYSA-N
MW258.36 g/mol
LogP3.97
Rot. Bonds2

About 1-(2,5-dimethylphenoxy)spiro[3.5]nonan-3-one

1-(2,5-dimethylphenoxy)spiro[3.5]nonan-3-one (PubChem CID 66369239) has the molecular formula C17H22O2 and a molecular weight of 258.36 g/mol. Its IUPAC name is 1-(2,5-dimethylphenoxy)spiro[3.5]nonan-3-one.

Molecular Properties

Compound Name1-(2,5-dimethylphenoxy)spiro[3.5]nonan-3-one
PubChem CID66369239
Molecular FormulaC17H22O2
Molecular Weight258.36 g/mol
Exact Mass258.16
IUPAC Name1-(2,5-dimethylphenoxy)spiro[3.5]nonan-3-one
SMILESCc1ccc(C)c(OC2CC(=O)C23CCCCC3)c1
InChIInChI=1S/C17H22O2/c1-12-6-7-13(2)14(10-12)19-16-11-15(18)17(16)8-4-3-5-9-17/h6-7,10,16H,3-5,8-9,11H2,1-2H3
InChIKeyDRYYYCIFSQHFPE-UHFFFAOYSA-N
XLogP3.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenoxy)spiro[3.5]nonan-3-one?
The IUPAC name of 1-(2,5-dimethylphenoxy)spiro[3.5]nonan-3-one (CID 66369239) is 1-(2,5-dimethylphenoxy)spiro[3.5]nonan-3-one.
What is the SMILES notation for 1-(2,5-dimethylphenoxy)spiro[3.5]nonan-3-one?
The canonical SMILES for 1-(2,5-dimethylphenoxy)spiro[3.5]nonan-3-one is Cc1ccc(C)c(OC2CC(=O)C23CCCCC3)c1.
What is the InChIKey of 1-(2,5-dimethylphenoxy)spiro[3.5]nonan-3-one?
The InChIKey is DRYYYCIFSQHFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O2/c1-12-6-7-13(2)14(10-12)19-16-11-15(18)17(16)8-4-3-5-9-17/h6-7,10,16H,3-5,8-9,11H2,1-2H3.
What are the key properties of 1-(2,5-dimethylphenoxy)spiro[3.5]nonan-3-one?
1-(2,5-dimethylphenoxy)spiro[3.5]nonan-3-one has a molecular weight of 258.36 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenoxy)spiro[3.5]nonan-3-one is sourced from PubChem (CID 66369239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).