hydron;oxepan-2-one

C6H11O2+ — CID 70173403

IUPAChydron;oxepan-2-one
SMILESO=C1CCCCCO1.[H+]
InChIInChI=1S/C6H10O2/c7-6-4-2-1-3-5-8-6/h1-5H2/p+1
InChIKeyPAPBSGBWRJIAAV-UHFFFAOYSA-O
MW115.15 g/mol
LogP1.22
Rot. Bonds

About hydron;oxepan-2-one

hydron;oxepan-2-one (PubChem CID 70173403) has the molecular formula C6H11O2+ and a molecular weight of 115.15 g/mol. Its IUPAC name is hydron;oxepan-2-one.

Molecular Properties

Compound Namehydron;oxepan-2-one
PubChem CID70173403
Molecular FormulaC6H11O2+
Molecular Weight115.15 g/mol
Exact Mass115.08
IUPAC Namehydron;oxepan-2-one
SMILESO=C1CCCCCO1.[H+]
InChIInChI=1S/C6H10O2/c7-6-4-2-1-3-5-8-6/h1-5H2/p+1
InChIKeyPAPBSGBWRJIAAV-UHFFFAOYSA-O
XLogP1.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.15
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of hydron;oxepan-2-one?
The IUPAC name of hydron;oxepan-2-one (CID 70173403) is hydron;oxepan-2-one.
What is the SMILES notation for hydron;oxepan-2-one?
The canonical SMILES for hydron;oxepan-2-one is O=C1CCCCCO1.[H+].
What is the InChIKey of hydron;oxepan-2-one?
The InChIKey is PAPBSGBWRJIAAV-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H10O2/c7-6-4-2-1-3-5-8-6/h1-5H2/p+1.
What are the key properties of hydron;oxepan-2-one?
hydron;oxepan-2-one has a molecular weight of 115.15 g/mol, XLogP of 1.22, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hydron;oxepan-2-one is sourced from PubChem (CID 70173403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).