2,3-dimethyloxepane

C8H16O — CID 91372009

IUPAC2,3-dimethyloxepane
SMILESCC1CCCCOC1C
InChIInChI=1S/C8H16O/c1-7-5-3-4-6-9-8(7)2/h7-8H,3-6H2,1-2H3
InChIKeyPDYLVJBMQARFPN-UHFFFAOYSA-N
MW128.22 g/mol
LogP2.21
Rot. Bonds

About 2,3-dimethyloxepane

2,3-dimethyloxepane (PubChem CID 91372009) has the molecular formula C8H16O and a molecular weight of 128.22 g/mol. Its IUPAC name is 2,3-dimethyloxepane.

Molecular Properties

Compound Name2,3-dimethyloxepane
PubChem CID91372009
Molecular FormulaC8H16O
Molecular Weight128.22 g/mol
Exact Mass128.12
IUPAC Name2,3-dimethyloxepane
SMILESCC1CCCCOC1C
InChIInChI=1S/C8H16O/c1-7-5-3-4-6-9-8(7)2/h7-8H,3-6H2,1-2H3
InChIKeyPDYLVJBMQARFPN-UHFFFAOYSA-N
XLogP2.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.22
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyloxepane?
The IUPAC name of 2,3-dimethyloxepane (CID 91372009) is 2,3-dimethyloxepane.
What is the SMILES notation for 2,3-dimethyloxepane?
The canonical SMILES for 2,3-dimethyloxepane is CC1CCCCOC1C.
What is the InChIKey of 2,3-dimethyloxepane?
The InChIKey is PDYLVJBMQARFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O/c1-7-5-3-4-6-9-8(7)2/h7-8H,3-6H2,1-2H3.
What are the key properties of 2,3-dimethyloxepane?
2,3-dimethyloxepane has a molecular weight of 128.22 g/mol, XLogP of 2.21, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyloxepane is sourced from PubChem (CID 91372009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).