1-(2,2-diethoxyethoxy)-3-methylbut-2-ene

C11H22O3 — CID 14358530

IUPAC1-(2,2-diethoxyethoxy)-3-methylbut-2-ene
SMILESCCOC(COCC=C(C)C)OCC
InChIInChI=1S/C11H22O3/c1-5-13-11(14-6-2)9-12-8-7-10(3)4/h7,11H,5-6,8-9H2,1-4H3
InChIKeyXMOCPACVJFBYDU-UHFFFAOYSA-N
MW202.29 g/mol
LogP2.37
Rot. Bonds8

About 1-(2,2-diethoxyethoxy)-3-methylbut-2-ene

1-(2,2-diethoxyethoxy)-3-methylbut-2-ene (PubChem CID 14358530) has the molecular formula C11H22O3 and a molecular weight of 202.29 g/mol. Its IUPAC name is 1-(2,2-diethoxyethoxy)-3-methylbut-2-ene.

Molecular Properties

Compound Name1-(2,2-diethoxyethoxy)-3-methylbut-2-ene
PubChem CID14358530
Molecular FormulaC11H22O3
Molecular Weight202.29 g/mol
Exact Mass202.16
IUPAC Name1-(2,2-diethoxyethoxy)-3-methylbut-2-ene
SMILESCCOC(COCC=C(C)C)OCC
InChIInChI=1S/C11H22O3/c1-5-13-11(14-6-2)9-12-8-7-10(3)4/h7,11H,5-6,8-9H2,1-4H3
InChIKeyXMOCPACVJFBYDU-UHFFFAOYSA-N
XLogP2.37
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.29
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-(2,2-diethoxyethoxy)-3-methylbut-2-ene 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-(2,2-diethoxyethoxy)-3-methylbut-2-ene?
The IUPAC name of 1-(2,2-diethoxyethoxy)-3-methylbut-2-ene (CID 14358530) is 1-(2,2-diethoxyethoxy)-3-methylbut-2-ene.
What is the SMILES notation for 1-(2,2-diethoxyethoxy)-3-methylbut-2-ene?
The canonical SMILES for 1-(2,2-diethoxyethoxy)-3-methylbut-2-ene is CCOC(COCC=C(C)C)OCC.
What is the InChIKey of 1-(2,2-diethoxyethoxy)-3-methylbut-2-ene?
The InChIKey is XMOCPACVJFBYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O3/c1-5-13-11(14-6-2)9-12-8-7-10(3)4/h7,11H,5-6,8-9H2,1-4H3.
What are the key properties of 1-(2,2-diethoxyethoxy)-3-methylbut-2-ene?
1-(2,2-diethoxyethoxy)-3-methylbut-2-ene has a molecular weight of 202.29 g/mol, XLogP of 2.37, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-diethoxyethoxy)-3-methylbut-2-ene is sourced from PubChem (CID 14358530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).