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

Name: 3-(2,3-dimethylphenyl)oxepan-2-one — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₄H₁₈O₂ — CID 150157492

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

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 Name	3-(2,3-dimethylphenyl)oxepan-2-one
PubChem CID	150157492
Molecular Formula	C₁₄H₁₈O₂
Molecular Weight	218.30 g/mol
Exact Mass	218.13
IUPAC Name	3-(2,3-dimethylphenyl)oxepan-2-one
SMILES	Cc1cccc(C2CCCCOC2=O)c1C
InChI	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
InChIKey	FGNXNTNEKUJSDN-UHFFFAOYSA-N
XLogP	3.11
TPSA	26.30 Å²
H-Bond Donors
H-Bond Acceptors	2
Rotatable Bonds	1
Heavy Atoms	16
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	218.30
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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).

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Sources

PubChem CID 150157492 — identifiers, structure, computed properties (public domain)

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