(E)-5,5-diethoxy-2,4-dimethylpent-2-enal

C11H20O3 — CID 12951378

IUPAC(E)-5,5-diethoxy-2,4-dimethylpent-2-enal
SMILESCCOC(OCC)C(C)/C=C(\C)C=O
InChIInChI=1S/C11H20O3/c1-5-13-11(14-6-2)10(4)7-9(3)8-12/h7-8,10-11H,5-6H2,1-4H3/b9-7+
InChIKeyMDFMPTZZIUGJSE-VQHVLOKHSA-N
MW200.28 g/mol
LogP2.17
Rot. Bonds7

About (E)-5,5-diethoxy-2,4-dimethylpent-2-enal

(E)-5,5-diethoxy-2,4-dimethylpent-2-enal (PubChem CID 12951378) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is (E)-5,5-diethoxy-2,4-dimethylpent-2-enal.

Molecular Properties

Compound Name(E)-5,5-diethoxy-2,4-dimethylpent-2-enal
PubChem CID12951378
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Name(E)-5,5-diethoxy-2,4-dimethylpent-2-enal
SMILESCCOC(OCC)C(C)/C=C(\C)C=O
InChIInChI=1S/C11H20O3/c1-5-13-11(14-6-2)10(4)7-9(3)8-12/h7-8,10-11H,5-6H2,1-4H3/b9-7+
InChIKeyMDFMPTZZIUGJSE-VQHVLOKHSA-N
XLogP2.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.17
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-5,5-diethoxy-2,4-dimethylpent-2-enal?
The IUPAC name of (E)-5,5-diethoxy-2,4-dimethylpent-2-enal (CID 12951378) is (E)-5,5-diethoxy-2,4-dimethylpent-2-enal.
What is the SMILES notation for (E)-5,5-diethoxy-2,4-dimethylpent-2-enal?
The canonical SMILES for (E)-5,5-diethoxy-2,4-dimethylpent-2-enal is CCOC(OCC)C(C)/C=C(\C)C=O.
What is the InChIKey of (E)-5,5-diethoxy-2,4-dimethylpent-2-enal?
The InChIKey is MDFMPTZZIUGJSE-VQHVLOKHSA-N. The full InChI is InChI=1S/C11H20O3/c1-5-13-11(14-6-2)10(4)7-9(3)8-12/h7-8,10-11H,5-6H2,1-4H3/b9-7+.
What are the key properties of (E)-5,5-diethoxy-2,4-dimethylpent-2-enal?
(E)-5,5-diethoxy-2,4-dimethylpent-2-enal has a molecular weight of 200.28 g/mol, XLogP of 2.17, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5,5-diethoxy-2,4-dimethylpent-2-enal is sourced from PubChem (CID 12951378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).