2,3,4,5-tetrahydrooxepine

C6H10O — CID 11309477

IUPAC2,3,4,5-tetrahydrooxepine
SMILESC1=COCCCC1
InChIInChI=1S/C6H10O/c1-2-4-6-7-5-3-1/h3,5H,1-2,4,6H2
InChIKeySOHIYESEPVZKHS-UHFFFAOYSA-N
MW98.14 g/mol
LogP1.70
Rot. Bonds

About 2,3,4,5-tetrahydrooxepine

2,3,4,5-tetrahydrooxepine (PubChem CID 11309477) has the molecular formula C6H10O and a molecular weight of 98.14 g/mol. Its IUPAC name is 2,3,4,5-tetrahydrooxepine.

Molecular Properties

Compound Name2,3,4,5-tetrahydrooxepine
PubChem CID11309477
Molecular FormulaC6H10O
Molecular Weight98.14 g/mol
Exact Mass98.07
IUPAC Name2,3,4,5-tetrahydrooxepine
SMILESC1=COCCCC1
InChIInChI=1S/C6H10O/c1-2-4-6-7-5-3-1/h3,5H,1-2,4,6H2
InChIKeySOHIYESEPVZKHS-UHFFFAOYSA-N
XLogP1.70
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50098.14
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrahydrooxepine?
The IUPAC name of 2,3,4,5-tetrahydrooxepine (CID 11309477) is 2,3,4,5-tetrahydrooxepine.
What is the SMILES notation for 2,3,4,5-tetrahydrooxepine?
The canonical SMILES for 2,3,4,5-tetrahydrooxepine is C1=COCCCC1.
What is the InChIKey of 2,3,4,5-tetrahydrooxepine?
The InChIKey is SOHIYESEPVZKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O/c1-2-4-6-7-5-3-1/h3,5H,1-2,4,6H2.
What are the key properties of 2,3,4,5-tetrahydrooxepine?
2,3,4,5-tetrahydrooxepine has a molecular weight of 98.14 g/mol, XLogP of 1.70, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrahydrooxepine is sourced from PubChem (CID 11309477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).