4,4,4-triethoxy-2-methylbut-1-ene

C11H22O3 — CID 86056363

IUPAC4,4,4-triethoxy-2-methylbut-1-ene
SMILESC=C(C)CC(OCC)(OCC)OCC
InChIInChI=1S/C11H22O3/c1-6-12-11(13-7-2,14-8-3)9-10(4)5/h4,6-9H2,1-3,5H3
InChIKeyMZOOGFKFAKIRSH-UHFFFAOYSA-N
MW202.29 g/mol
LogP2.72
Rot. Bonds8

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

4,4,4-triethoxy-2-methylbut-1-ene (PubChem CID 86056363) has the molecular formula C11H22O3 and a molecular weight of 202.29 g/mol. Its IUPAC name is 4,4,4-triethoxy-2-methylbut-1-ene.

Molecular Properties

Compound Name4,4,4-triethoxy-2-methylbut-1-ene
PubChem CID86056363
Molecular FormulaC11H22O3
Molecular Weight202.29 g/mol
Exact Mass202.16
IUPAC Name4,4,4-triethoxy-2-methylbut-1-ene
SMILESC=C(C)CC(OCC)(OCC)OCC
InChIInChI=1S/C11H22O3/c1-6-12-11(13-7-2,14-8-3)9-10(4)5/h4,6-9H2,1-3,5H3
InChIKeyMZOOGFKFAKIRSH-UHFFFAOYSA-N
XLogP2.72
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 ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4,4,4-triethoxy-2-methylbut-1-ene?
The IUPAC name of 4,4,4-triethoxy-2-methylbut-1-ene (CID 86056363) is 4,4,4-triethoxy-2-methylbut-1-ene.
What is the SMILES notation for 4,4,4-triethoxy-2-methylbut-1-ene?
The canonical SMILES for 4,4,4-triethoxy-2-methylbut-1-ene is C=C(C)CC(OCC)(OCC)OCC.
What is the InChIKey of 4,4,4-triethoxy-2-methylbut-1-ene?
The InChIKey is MZOOGFKFAKIRSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O3/c1-6-12-11(13-7-2,14-8-3)9-10(4)5/h4,6-9H2,1-3,5H3.
What are the key properties of 4,4,4-triethoxy-2-methylbut-1-ene?
4,4,4-triethoxy-2-methylbut-1-ene has a molecular weight of 202.29 g/mol, XLogP of 2.72, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-triethoxy-2-methylbut-1-ene is sourced from PubChem (CID 86056363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).