3-(2,3-dimethylphenyl)oxepan-2-one

C14H18O2 — CID 150157492

IUPAC3-(2,3-dimethylphenyl)oxepan-2-one
SMILESCc1cccc(C2CCCCOC2=O)c1C
InChIInChI=1S/C14H18O2/c1-10-6-5-8-12(11(10)2)13-7-3-4-9-16-14(13)15/h5-6,8,13H,3-4,7,9H2,1-2H3
InChIKeyFGNXNTNEKUJSDN-UHFFFAOYSA-N
MW218.30 g/mol
LogP3.11
Rot. Bonds1

About 3-(2,3-dimethylphenyl)oxepan-2-one

3-(2,3-dimethylphenyl)oxepan-2-one (PubChem CID 150157492) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is 3-(2,3-dimethylphenyl)oxepan-2-one.

Molecular Properties

Compound Name3-(2,3-dimethylphenyl)oxepan-2-one
PubChem CID150157492
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name3-(2,3-dimethylphenyl)oxepan-2-one
SMILESCc1cccc(C2CCCCOC2=O)c1C
InChIInChI=1S/C14H18O2/c1-10-6-5-8-12(11(10)2)13-7-3-4-9-16-14(13)15/h5-6,8,13H,3-4,7,9H2,1-2H3
InChIKeyFGNXNTNEKUJSDN-UHFFFAOYSA-N
XLogP3.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethylphenyl)oxepan-2-one?
The IUPAC name of 3-(2,3-dimethylphenyl)oxepan-2-one (CID 150157492) is 3-(2,3-dimethylphenyl)oxepan-2-one.
What is the SMILES notation for 3-(2,3-dimethylphenyl)oxepan-2-one?
The canonical SMILES for 3-(2,3-dimethylphenyl)oxepan-2-one is Cc1cccc(C2CCCCOC2=O)c1C.
What is the InChIKey of 3-(2,3-dimethylphenyl)oxepan-2-one?
The InChIKey is FGNXNTNEKUJSDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2/c1-10-6-5-8-12(11(10)2)13-7-3-4-9-16-14(13)15/h5-6,8,13H,3-4,7,9H2,1-2H3.
What are the key properties of 3-(2,3-dimethylphenyl)oxepan-2-one?
3-(2,3-dimethylphenyl)oxepan-2-one has a molecular weight of 218.30 g/mol, XLogP of 3.11, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethylphenyl)oxepan-2-one is sourced from PubChem (CID 150157492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).