oxepan-2-one

C6H10O2 — CID 10401

IUPACoxepan-2-one
SMILESO=C1CCCCCO1
InChIInChI=1S/C6H10O2/c7-6-4-2-1-3-5-8-6/h1-5H2
InChIKeyPAPBSGBWRJIAAV-UHFFFAOYSA-N
MW114.14 g/mol
LogP1.10
Rot. Bonds

About oxepan-2-one

oxepan-2-one (PubChem CID 10401) has the molecular formula C6H10O2 and a molecular weight of 114.14 g/mol. Its IUPAC name is oxepan-2-one.

Molecular Properties

Compound Nameoxepan-2-one
PubChem CID10401
Molecular FormulaC6H10O2
Molecular Weight114.14 g/mol
Exact Mass114.07
IUPAC Nameoxepan-2-one
SMILESO=C1CCCCCO1
InChIInChI=1S/C6H10O2/c7-6-4-2-1-3-5-8-6/h1-5H2
InChIKeyPAPBSGBWRJIAAV-UHFFFAOYSA-N
XLogP1.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.14
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze oxepan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl hexanoate
CID 31265
Pentyl Hexanoate
CID 10886
Propyl hexanoate
CID 12293
Butyl hexanoate
CID 12294
Hexyl Hexanoate
CID 22873
Adipic anhydride
CID 567658
1,8-Dioxacyclotetradecane-2,9-dione
CID 10868051
1,8-Dioxacyclotetradecane-2,7-dione
CID 21622611
5,5-Difluorooxepan-2-one
CID 21731905
Ethyl hexanoate-d11
CID 91748626
(5S)-5-iodooxepan-2-one
CID 10633759
Ethyl-d5 Caproate
CID 129887313

Frequently Asked Questions

What is the IUPAC name of oxepan-2-one?
The IUPAC name of oxepan-2-one (CID 10401) is oxepan-2-one.
What is the SMILES notation for oxepan-2-one?
The canonical SMILES for oxepan-2-one is O=C1CCCCCO1.
What is the InChIKey of oxepan-2-one?
The InChIKey is PAPBSGBWRJIAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2/c7-6-4-2-1-3-5-8-6/h1-5H2.
What are the key properties of oxepan-2-one?
oxepan-2-one has a molecular weight of 114.14 g/mol, XLogP of 1.10, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for oxepan-2-one is sourced from PubChem (CID 10401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).