3,4-diethoxy-2-methylbut-1-ene

C9H18O2 — CID 150995417

IUPAC3,4-diethoxy-2-methylbut-1-ene
SMILESC=C(C)C(COCC)OCC
InChIInChI=1S/C9H18O2/c1-5-10-7-9(8(3)4)11-6-2/h9H,3,5-7H2,1-2,4H3
InChIKeyLSZLFGGXEPDYII-UHFFFAOYSA-N
MW158.24 g/mol
LogP2.00
Rot. Bonds6

About 3,4-diethoxy-2-methylbut-1-ene

3,4-diethoxy-2-methylbut-1-ene (PubChem CID 150995417) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is 3,4-diethoxy-2-methylbut-1-ene.

Molecular Properties

Compound Name3,4-diethoxy-2-methylbut-1-ene
PubChem CID150995417
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Name3,4-diethoxy-2-methylbut-1-ene
SMILESC=C(C)C(COCC)OCC
InChIInChI=1S/C9H18O2/c1-5-10-7-9(8(3)4)11-6-2/h9H,3,5-7H2,1-2,4H3
InChIKeyLSZLFGGXEPDYII-UHFFFAOYSA-N
XLogP2.00
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-diethoxy-2-methylbut-1-ene?
The IUPAC name of 3,4-diethoxy-2-methylbut-1-ene (CID 150995417) is 3,4-diethoxy-2-methylbut-1-ene.
What is the SMILES notation for 3,4-diethoxy-2-methylbut-1-ene?
The canonical SMILES for 3,4-diethoxy-2-methylbut-1-ene is C=C(C)C(COCC)OCC.
What is the InChIKey of 3,4-diethoxy-2-methylbut-1-ene?
The InChIKey is LSZLFGGXEPDYII-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2/c1-5-10-7-9(8(3)4)11-6-2/h9H,3,5-7H2,1-2,4H3.
What are the key properties of 3,4-diethoxy-2-methylbut-1-ene?
3,4-diethoxy-2-methylbut-1-ene has a molecular weight of 158.24 g/mol, XLogP of 2.00, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diethoxy-2-methylbut-1-ene is sourced from PubChem (CID 150995417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).