(2R,3R)-2,3-dimethyloxepane

C8H16O — CID 121479467

IUPAC(2R,3R)-2,3-dimethyloxepane
SMILESC[C@@H]1CCCCO[C@@H]1C
InChIInChI=1S/C8H16O/c1-7-5-3-4-6-9-8(7)2/h7-8H,3-6H2,1-2H3/t7-,8-/m1/s1
InChIKeyPDYLVJBMQARFPN-HTQZYQBOSA-N
MW128.22 g/mol
LogP2.21
Rot. Bonds

About (2R,3R)-2,3-dimethyloxepane

(2R,3R)-2,3-dimethyloxepane (PubChem CID 121479467) has the molecular formula C8H16O and a molecular weight of 128.22 g/mol. Its IUPAC name is (2R,3R)-2,3-dimethyloxepane.

Molecular Properties

Compound Name(2R,3R)-2,3-dimethyloxepane
PubChem CID121479467
Molecular FormulaC8H16O
Molecular Weight128.22 g/mol
Exact Mass128.12
IUPAC Name(2R,3R)-2,3-dimethyloxepane
SMILESC[C@@H]1CCCCO[C@@H]1C
InChIInChI=1S/C8H16O/c1-7-5-3-4-6-9-8(7)2/h7-8H,3-6H2,1-2H3/t7-,8-/m1/s1
InChIKeyPDYLVJBMQARFPN-HTQZYQBOSA-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 (2R,3R)-2,3-dimethyloxepane?
The IUPAC name of (2R,3R)-2,3-dimethyloxepane (CID 121479467) is (2R,3R)-2,3-dimethyloxepane.
What is the SMILES notation for (2R,3R)-2,3-dimethyloxepane?
The canonical SMILES for (2R,3R)-2,3-dimethyloxepane is C[C@@H]1CCCCO[C@@H]1C.
What is the InChIKey of (2R,3R)-2,3-dimethyloxepane?
The InChIKey is PDYLVJBMQARFPN-HTQZYQBOSA-N. The full InChI is InChI=1S/C8H16O/c1-7-5-3-4-6-9-8(7)2/h7-8H,3-6H2,1-2H3/t7-,8-/m1/s1.
What are the key properties of (2R,3R)-2,3-dimethyloxepane?
(2R,3R)-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 (2R,3R)-2,3-dimethyloxepane is sourced from PubChem (CID 121479467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).