6-butyl-3,4-dihydro-2H-oxepin-7-one

C10H16O2 — CID 15033366

IUPAC6-butyl-3,4-dihydro-2H-oxepin-7-one
SMILESCCCCC1=CCCCOC1=O
InChIInChI=1S/C10H16O2/c1-2-3-6-9-7-4-5-8-12-10(9)11/h7H,2-6,8H2,1H3
InChIKeyUHBUQQHSBMAYRN-UHFFFAOYSA-N
MW168.24 g/mol
LogP2.44
Rot. Bonds3

About 6-butyl-3,4-dihydro-2H-oxepin-7-one

6-butyl-3,4-dihydro-2H-oxepin-7-one (PubChem CID 15033366) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 6-butyl-3,4-dihydro-2H-oxepin-7-one.

Molecular Properties

Compound Name6-butyl-3,4-dihydro-2H-oxepin-7-one
PubChem CID15033366
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name6-butyl-3,4-dihydro-2H-oxepin-7-one
SMILESCCCCC1=CCCCOC1=O
InChIInChI=1S/C10H16O2/c1-2-3-6-9-7-4-5-8-12-10(9)11/h7H,2-6,8H2,1H3
InChIKeyUHBUQQHSBMAYRN-UHFFFAOYSA-N
XLogP2.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-butyl-3,4-dihydro-2H-oxepin-7-one?
The IUPAC name of 6-butyl-3,4-dihydro-2H-oxepin-7-one (CID 15033366) is 6-butyl-3,4-dihydro-2H-oxepin-7-one.
What is the SMILES notation for 6-butyl-3,4-dihydro-2H-oxepin-7-one?
The canonical SMILES for 6-butyl-3,4-dihydro-2H-oxepin-7-one is CCCCC1=CCCCOC1=O.
What is the InChIKey of 6-butyl-3,4-dihydro-2H-oxepin-7-one?
The InChIKey is UHBUQQHSBMAYRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-2-3-6-9-7-4-5-8-12-10(9)11/h7H,2-6,8H2,1H3.
What are the key properties of 6-butyl-3,4-dihydro-2H-oxepin-7-one?
6-butyl-3,4-dihydro-2H-oxepin-7-one has a molecular weight of 168.24 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-3,4-dihydro-2H-oxepin-7-one is sourced from PubChem (CID 15033366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).