ethane-1,2-diol;ethene;oxepan-2-one

C10H20O4 — CID 68538083

IUPACethane-1,2-diol;ethene;oxepan-2-one
SMILESC=C.O=C1CCCCCO1.OCCO
InChIInChI=1S/C6H10O2.C2H6O2.C2H4/c7-6-4-2-1-3-5-8-6;3-1-2-4;1-2/h1-5H2;3-4H,1-2H2;1-2H2
InChIKeyPNKQRFBYGWTCFF-UHFFFAOYSA-N
MW204.27 g/mol
LogP0.88
Rot. Bonds1

About ethane-1,2-diol;ethene;oxepan-2-one

ethane-1,2-diol;ethene;oxepan-2-one (PubChem CID 68538083) has the molecular formula C10H20O4 and a molecular weight of 204.27 g/mol. Its IUPAC name is ethane-1,2-diol;ethene;oxepan-2-one.

Molecular Properties

Compound Nameethane-1,2-diol;ethene;oxepan-2-one
PubChem CID68538083
Molecular FormulaC10H20O4
Molecular Weight204.27 g/mol
Exact Mass204.14
IUPAC Nameethane-1,2-diol;ethene;oxepan-2-one
SMILESC=C.O=C1CCCCCO1.OCCO
InChIInChI=1S/C6H10O2.C2H6O2.C2H4/c7-6-4-2-1-3-5-8-6;3-1-2-4;1-2/h1-5H2;3-4H,1-2H2;1-2H2
InChIKeyPNKQRFBYGWTCFF-UHFFFAOYSA-N
XLogP0.88
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethane-1,2-diol;ethene;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

Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diol;ethene;oxepan-2-one?
The IUPAC name of ethane-1,2-diol;ethene;oxepan-2-one (CID 68538083) is ethane-1,2-diol;ethene;oxepan-2-one.
What is the SMILES notation for ethane-1,2-diol;ethene;oxepan-2-one?
The canonical SMILES for ethane-1,2-diol;ethene;oxepan-2-one is C=C.O=C1CCCCCO1.OCCO.
What is the InChIKey of ethane-1,2-diol;ethene;oxepan-2-one?
The InChIKey is PNKQRFBYGWTCFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2.C2H6O2.C2H4/c7-6-4-2-1-3-5-8-6;3-1-2-4;1-2/h1-5H2;3-4H,1-2H2;1-2H2.
What are the key properties of ethane-1,2-diol;ethene;oxepan-2-one?
ethane-1,2-diol;ethene;oxepan-2-one has a molecular weight of 204.27 g/mol, XLogP of 0.88, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diol;ethene;oxepan-2-one is sourced from PubChem (CID 68538083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).