6-ethenoxy-3-methyldioxocane

C9H16O3 — CID 140992361

IUPAC6-ethenoxy-3-methyldioxocane
SMILESC=COC1CCOOC(C)CC1
InChIInChI=1S/C9H16O3/c1-3-10-9-5-4-8(2)12-11-7-6-9/h3,8-9H,1,4-7H2,2H3
InChIKeyZYCJSBVMHFRPSE-UHFFFAOYSA-N
MW172.22 g/mol
LogP2.04
Rot. Bonds2

About 6-ethenoxy-3-methyldioxocane

6-ethenoxy-3-methyldioxocane (PubChem CID 140992361) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 6-ethenoxy-3-methyldioxocane.

Molecular Properties

Compound Name6-ethenoxy-3-methyldioxocane
PubChem CID140992361
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name6-ethenoxy-3-methyldioxocane
SMILESC=COC1CCOOC(C)CC1
InChIInChI=1S/C9H16O3/c1-3-10-9-5-4-8(2)12-11-7-6-9/h3,8-9H,1,4-7H2,2H3
InChIKeyZYCJSBVMHFRPSE-UHFFFAOYSA-N
XLogP2.04
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

1,4,7-Tris(ethenoxy)heptane
CID 88253973
2,5-Bis(ethenoxy)heptane
CID 89104177
1,4-Bis(ethenoxy)heptane
CID 89148003
1-Ethenoxy-3-methoxycyclooctane
CID 140049326
1-Ethenoxy-3-methoxycyclododecane
CID 140049339
3-Ethenoxy-1-methoxyoctane
CID 140099704
2-(2-Ethenoxypentyl)oxirane
CID 155701270
2-(3-Ethenoxypropyl)oxocane
CID 176603994

Frequently Asked Questions

What is the IUPAC name of 6-ethenoxy-3-methyldioxocane?
The IUPAC name of 6-ethenoxy-3-methyldioxocane (CID 140992361) is 6-ethenoxy-3-methyldioxocane.
What is the SMILES notation for 6-ethenoxy-3-methyldioxocane?
The canonical SMILES for 6-ethenoxy-3-methyldioxocane is C=COC1CCOOC(C)CC1.
What is the InChIKey of 6-ethenoxy-3-methyldioxocane?
The InChIKey is ZYCJSBVMHFRPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-3-10-9-5-4-8(2)12-11-7-6-9/h3,8-9H,1,4-7H2,2H3.
What are the key properties of 6-ethenoxy-3-methyldioxocane?
6-ethenoxy-3-methyldioxocane has a molecular weight of 172.22 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethenoxy-3-methyldioxocane is sourced from PubChem (CID 140992361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).