1,1-diethoxy-3-methylbut-1-ene

C9H18O2 — CID 23310838

IUPAC1,1-diethoxy-3-methylbut-1-ene
SMILESCCOC(=CC(C)C)OCC
InChIInChI=1S/C9H18O2/c1-5-10-9(11-6-2)7-8(3)4/h7-8H,5-6H2,1-4H3
InChIKeyJLKOHXGJACZIIU-UHFFFAOYSA-N
MW158.24 g/mol
LogP2.56
Rot. Bonds5

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

1,1-diethoxy-3-methylbut-1-ene (PubChem CID 23310838) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is 1,1-diethoxy-3-methylbut-1-ene.

Molecular Properties

Compound Name1,1-diethoxy-3-methylbut-1-ene
PubChem CID23310838
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Name1,1-diethoxy-3-methylbut-1-ene
SMILESCCOC(=CC(C)C)OCC
InChIInChI=1S/C9H18O2/c1-5-10-9(11-6-2)7-8(3)4/h7-8H,5-6H2,1-4H3
InChIKeyJLKOHXGJACZIIU-UHFFFAOYSA-N
XLogP2.56
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-diethoxy-3-methylbut-1-ene?
The IUPAC name of 1,1-diethoxy-3-methylbut-1-ene (CID 23310838) is 1,1-diethoxy-3-methylbut-1-ene.
What is the SMILES notation for 1,1-diethoxy-3-methylbut-1-ene?
The canonical SMILES for 1,1-diethoxy-3-methylbut-1-ene is CCOC(=CC(C)C)OCC.
What is the InChIKey of 1,1-diethoxy-3-methylbut-1-ene?
The InChIKey is JLKOHXGJACZIIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2/c1-5-10-9(11-6-2)7-8(3)4/h7-8H,5-6H2,1-4H3.
What are the key properties of 1,1-diethoxy-3-methylbut-1-ene?
1,1-diethoxy-3-methylbut-1-ene has a molecular weight of 158.24 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethoxy-3-methylbut-1-ene is sourced from PubChem (CID 23310838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).