(E)-1,1-diethoxy-2-methylbut-2-ene

C9H18O2 — CID 11521131

IUPAC(E)-1,1-diethoxy-2-methylbut-2-ene
SMILESC/C=C(\C)C(OCC)OCC
InChIInChI=1S/C9H18O2/c1-5-8(4)9(10-6-2)11-7-3/h5,9H,6-7H2,1-4H3/b8-5+
InChIKeyLMRVULVTBUOSLU-VMPITWQZSA-N
MW158.24 g/mol
LogP2.35
Rot. Bonds5

About (E)-1,1-diethoxy-2-methylbut-2-ene

(E)-1,1-diethoxy-2-methylbut-2-ene (PubChem CID 11521131) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is (E)-1,1-diethoxy-2-methylbut-2-ene.

Molecular Properties

Compound Name(E)-1,1-diethoxy-2-methylbut-2-ene
PubChem CID11521131
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Name(E)-1,1-diethoxy-2-methylbut-2-ene
SMILESC/C=C(\C)C(OCC)OCC
InChIInChI=1S/C9H18O2/c1-5-8(4)9(10-6-2)11-7-3/h5,9H,6-7H2,1-4H3/b8-5+
InChIKeyLMRVULVTBUOSLU-VMPITWQZSA-N
XLogP2.35
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 ≤ 52.35
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 (E)-1,1-diethoxy-2-methylbut-2-ene?
The IUPAC name of (E)-1,1-diethoxy-2-methylbut-2-ene (CID 11521131) is (E)-1,1-diethoxy-2-methylbut-2-ene.
What is the SMILES notation for (E)-1,1-diethoxy-2-methylbut-2-ene?
The canonical SMILES for (E)-1,1-diethoxy-2-methylbut-2-ene is C/C=C(\C)C(OCC)OCC.
What is the InChIKey of (E)-1,1-diethoxy-2-methylbut-2-ene?
The InChIKey is LMRVULVTBUOSLU-VMPITWQZSA-N. The full InChI is InChI=1S/C9H18O2/c1-5-8(4)9(10-6-2)11-7-3/h5,9H,6-7H2,1-4H3/b8-5+.
What are the key properties of (E)-1,1-diethoxy-2-methylbut-2-ene?
(E)-1,1-diethoxy-2-methylbut-2-ene has a molecular weight of 158.24 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,1-diethoxy-2-methylbut-2-ene is sourced from PubChem (CID 11521131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).