oxepan-2-one;hydrate

C6H12O3 — CID 140978924

IUPACoxepan-2-one;hydrate
SMILESO.O=C1CCCCCO1
InChIInChI=1S/C6H10O2.H2O/c7-6-4-2-1-3-5-8-6;/h1-5H2;1H2
InChIKeyGITNGFSUZCBTEQ-UHFFFAOYSA-N
MW132.16 g/mol
LogP0.28
Rot. Bonds

About oxepan-2-one;hydrate

oxepan-2-one;hydrate (PubChem CID 140978924) has the molecular formula C6H12O3 and a molecular weight of 132.16 g/mol. Its IUPAC name is oxepan-2-one;hydrate.

Molecular Properties

Compound Nameoxepan-2-one;hydrate
PubChem CID140978924
Molecular FormulaC6H12O3
Molecular Weight132.16 g/mol
Exact Mass132.08
IUPAC Nameoxepan-2-one;hydrate
SMILESO.O=C1CCCCCO1
InChIInChI=1S/C6H10O2.H2O/c7-6-4-2-1-3-5-8-6;/h1-5H2;1H2
InChIKeyGITNGFSUZCBTEQ-UHFFFAOYSA-N
XLogP0.28
TPSA57.80 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.16
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of oxepan-2-one;hydrate?
The IUPAC name of oxepan-2-one;hydrate (CID 140978924) is oxepan-2-one;hydrate.
What is the SMILES notation for oxepan-2-one;hydrate?
The canonical SMILES for oxepan-2-one;hydrate is O.O=C1CCCCCO1.
What is the InChIKey of oxepan-2-one;hydrate?
The InChIKey is GITNGFSUZCBTEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2.H2O/c7-6-4-2-1-3-5-8-6;/h1-5H2;1H2.
What are the key properties of oxepan-2-one;hydrate?
oxepan-2-one;hydrate has a molecular weight of 132.16 g/mol, XLogP of 0.28, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for oxepan-2-one;hydrate is sourced from PubChem (CID 140978924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).