1,1-diethoxyethane;3-methylbut-3-enal

C11H22O3 — CID 88626858

IUPAC1,1-diethoxyethane;3-methylbut-3-enal
SMILESC=C(C)CC=O.CCOC(C)OCC
InChIInChI=1S/C6H14O2.C5H8O/c1-4-7-6(3)8-5-2;1-5(2)3-4-6/h6H,4-5H2,1-3H3;4H,1,3H2,2H3
InChIKeySRZCLMIXDOFBRP-UHFFFAOYSA-N
MW202.29 g/mol
LogP2.56
Rot. Bonds6

About 1,1-diethoxyethane;3-methylbut-3-enal

1,1-diethoxyethane;3-methylbut-3-enal (PubChem CID 88626858) has the molecular formula C11H22O3 and a molecular weight of 202.29 g/mol. Its IUPAC name is 1,1-diethoxyethane;3-methylbut-3-enal.

Molecular Properties

Compound Name1,1-diethoxyethane;3-methylbut-3-enal
PubChem CID88626858
Molecular FormulaC11H22O3
Molecular Weight202.29 g/mol
Exact Mass202.16
IUPAC Name1,1-diethoxyethane;3-methylbut-3-enal
SMILESC=C(C)CC=O.CCOC(C)OCC
InChIInChI=1S/C6H14O2.C5H8O/c1-4-7-6(3)8-5-2;1-5(2)3-4-6/h6H,4-5H2,1-3H3;4H,1,3H2,2H3
InChIKeySRZCLMIXDOFBRP-UHFFFAOYSA-N
XLogP2.56
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.29
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 1,1-diethoxyethane;3-methylbut-3-enal?
The IUPAC name of 1,1-diethoxyethane;3-methylbut-3-enal (CID 88626858) is 1,1-diethoxyethane;3-methylbut-3-enal.
What is the SMILES notation for 1,1-diethoxyethane;3-methylbut-3-enal?
The canonical SMILES for 1,1-diethoxyethane;3-methylbut-3-enal is C=C(C)CC=O.CCOC(C)OCC.
What is the InChIKey of 1,1-diethoxyethane;3-methylbut-3-enal?
The InChIKey is SRZCLMIXDOFBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O2.C5H8O/c1-4-7-6(3)8-5-2;1-5(2)3-4-6/h6H,4-5H2,1-3H3;4H,1,3H2,2H3.
What are the key properties of 1,1-diethoxyethane;3-methylbut-3-enal?
1,1-diethoxyethane;3-methylbut-3-enal has a molecular weight of 202.29 g/mol, XLogP of 2.56, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethoxyethane;3-methylbut-3-enal is sourced from PubChem (CID 88626858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).