1,3-bis(ethenoxy)-3-methylbutane

C9H16O2 — CID 174478826

IUPAC1,3-bis(ethenoxy)-3-methylbutane
SMILESC=COCCC(C)(C)OC=C
InChIInChI=1S/C9H16O2/c1-5-10-8-7-9(3,4)11-6-2/h5-6H,1-2,7-8H2,3-4H3
InChIKeyHWROOZUIOMUEQU-UHFFFAOYSA-N
MW156.22 g/mol
LogP2.48
Rot. Bonds6

About 1,3-bis(ethenoxy)-3-methylbutane

1,3-bis(ethenoxy)-3-methylbutane (PubChem CID 174478826) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 1,3-bis(ethenoxy)-3-methylbutane.

Molecular Properties

Compound Name1,3-bis(ethenoxy)-3-methylbutane
PubChem CID174478826
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name1,3-bis(ethenoxy)-3-methylbutane
SMILESC=COCCC(C)(C)OC=C
InChIInChI=1S/C9H16O2/c1-5-10-8-7-9(3,4)11-6-2/h5-6H,1-2,7-8H2,3-4H3
InChIKeyHWROOZUIOMUEQU-UHFFFAOYSA-N
XLogP2.48
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,3-bis(ethenoxy)-3-methylbutane 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 1,3-bis(ethenoxy)-3-methylbutane?
The IUPAC name of 1,3-bis(ethenoxy)-3-methylbutane (CID 174478826) is 1,3-bis(ethenoxy)-3-methylbutane.
What is the SMILES notation for 1,3-bis(ethenoxy)-3-methylbutane?
The canonical SMILES for 1,3-bis(ethenoxy)-3-methylbutane is C=COCCC(C)(C)OC=C.
What is the InChIKey of 1,3-bis(ethenoxy)-3-methylbutane?
The InChIKey is HWROOZUIOMUEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-5-10-8-7-9(3,4)11-6-2/h5-6H,1-2,7-8H2,3-4H3.
What are the key properties of 1,3-bis(ethenoxy)-3-methylbutane?
1,3-bis(ethenoxy)-3-methylbutane has a molecular weight of 156.22 g/mol, XLogP of 2.48, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(ethenoxy)-3-methylbutane is sourced from PubChem (CID 174478826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).