2-hexyl-3,4-dihydro-2H-oxepin-7-one

C12H20O2 — CID 18421264

IUPAC2-hexyl-3,4-dihydro-2H-oxepin-7-one
SMILESCCCCCCC1CCC=CC(=O)O1
InChIInChI=1S/C12H20O2/c1-2-3-4-5-8-11-9-6-7-10-12(13)14-11/h7,10-11H,2-6,8-9H2,1H3
InChIKeyFERFXRCABQMSRF-UHFFFAOYSA-N
MW196.29 g/mol
LogP3.22
Rot. Bonds5

About 2-hexyl-3,4-dihydro-2H-oxepin-7-one

2-hexyl-3,4-dihydro-2H-oxepin-7-one (PubChem CID 18421264) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 2-hexyl-3,4-dihydro-2H-oxepin-7-one.

Molecular Properties

Compound Name2-hexyl-3,4-dihydro-2H-oxepin-7-one
PubChem CID18421264
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name2-hexyl-3,4-dihydro-2H-oxepin-7-one
SMILESCCCCCCC1CCC=CC(=O)O1
InChIInChI=1S/C12H20O2/c1-2-3-4-5-8-11-9-6-7-10-12(13)14-11/h7,10-11H,2-6,8-9H2,1H3
InChIKeyFERFXRCABQMSRF-UHFFFAOYSA-N
XLogP3.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hexyl-3,4-dihydro-2H-oxepin-7-one?
The IUPAC name of 2-hexyl-3,4-dihydro-2H-oxepin-7-one (CID 18421264) is 2-hexyl-3,4-dihydro-2H-oxepin-7-one.
What is the SMILES notation for 2-hexyl-3,4-dihydro-2H-oxepin-7-one?
The canonical SMILES for 2-hexyl-3,4-dihydro-2H-oxepin-7-one is CCCCCCC1CCC=CC(=O)O1.
What is the InChIKey of 2-hexyl-3,4-dihydro-2H-oxepin-7-one?
The InChIKey is FERFXRCABQMSRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-2-3-4-5-8-11-9-6-7-10-12(13)14-11/h7,10-11H,2-6,8-9H2,1H3.
What are the key properties of 2-hexyl-3,4-dihydro-2H-oxepin-7-one?
2-hexyl-3,4-dihydro-2H-oxepin-7-one has a molecular weight of 196.29 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-3,4-dihydro-2H-oxepin-7-one is sourced from PubChem (CID 18421264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).