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

C9H18O2 — CID 542747

IUPAC4,4-diethoxy-2-methylbut-1-ene
SMILESC=C(C)CC(OCC)OCC
InChIInChI=1S/C9H18O2/c1-5-10-9(11-6-2)7-8(3)4/h9H,3,5-7H2,1-2,4H3
InChIKeyQIACXWLIFNNZDL-UHFFFAOYSA-N
MW158.24 g/mol
LogP2.35
Rot. Bonds6

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

4,4-diethoxy-2-methylbut-1-ene (PubChem CID 542747) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is 4,4-diethoxy-2-methylbut-1-ene.

Molecular Properties

Compound Name4,4-diethoxy-2-methylbut-1-ene
PubChem CID542747
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Name4,4-diethoxy-2-methylbut-1-ene
SMILESC=C(C)CC(OCC)OCC
InChIInChI=1S/C9H18O2/c1-5-10-9(11-6-2)7-8(3)4/h9H,3,5-7H2,1-2,4H3
InChIKeyQIACXWLIFNNZDL-UHFFFAOYSA-N
XLogP2.35
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 ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4-diethoxy-2-methylbut-1-ene?
The IUPAC name of 4,4-diethoxy-2-methylbut-1-ene (CID 542747) is 4,4-diethoxy-2-methylbut-1-ene.
What is the SMILES notation for 4,4-diethoxy-2-methylbut-1-ene?
The canonical SMILES for 4,4-diethoxy-2-methylbut-1-ene is C=C(C)CC(OCC)OCC.
What is the InChIKey of 4,4-diethoxy-2-methylbut-1-ene?
The InChIKey is QIACXWLIFNNZDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2/c1-5-10-9(11-6-2)7-8(3)4/h9H,3,5-7H2,1-2,4H3.
What are the key properties of 4,4-diethoxy-2-methylbut-1-ene?
4,4-diethoxy-2-methylbut-1-ene has a molecular weight of 158.24 g/mol, XLogP of 2.35, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-diethoxy-2-methylbut-1-ene is sourced from PubChem (CID 542747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).