(E)-4,4-diethoxy-2-methylbut-2-enal

C9H16O3 — CID 19812402

IUPAC(E)-4,4-diethoxy-2-methylbut-2-enal
SMILESCCOC(/C=C(\C)C=O)OCC
InChIInChI=1S/C9H16O3/c1-4-11-9(12-5-2)6-8(3)7-10/h6-7,9H,4-5H2,1-3H3/b8-6+
InChIKeyIAGSXCMFMPTMIF-SOFGYWHQSA-N
MW172.22 g/mol
LogP1.53
Rot. Bonds6

About (E)-4,4-diethoxy-2-methylbut-2-enal

(E)-4,4-diethoxy-2-methylbut-2-enal (PubChem CID 19812402) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is (E)-4,4-diethoxy-2-methylbut-2-enal.

Molecular Properties

Compound Name(E)-4,4-diethoxy-2-methylbut-2-enal
PubChem CID19812402
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name(E)-4,4-diethoxy-2-methylbut-2-enal
SMILESCCOC(/C=C(\C)C=O)OCC
InChIInChI=1S/C9H16O3/c1-4-11-9(12-5-2)6-8(3)7-10/h6-7,9H,4-5H2,1-3H3/b8-6+
InChIKeyIAGSXCMFMPTMIF-SOFGYWHQSA-N
XLogP1.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.53
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)-4,4-diethoxy-2-methylbut-2-enal?
The IUPAC name of (E)-4,4-diethoxy-2-methylbut-2-enal (CID 19812402) is (E)-4,4-diethoxy-2-methylbut-2-enal.
What is the SMILES notation for (E)-4,4-diethoxy-2-methylbut-2-enal?
The canonical SMILES for (E)-4,4-diethoxy-2-methylbut-2-enal is CCOC(/C=C(\C)C=O)OCC.
What is the InChIKey of (E)-4,4-diethoxy-2-methylbut-2-enal?
The InChIKey is IAGSXCMFMPTMIF-SOFGYWHQSA-N. The full InChI is InChI=1S/C9H16O3/c1-4-11-9(12-5-2)6-8(3)7-10/h6-7,9H,4-5H2,1-3H3/b8-6+.
What are the key properties of (E)-4,4-diethoxy-2-methylbut-2-enal?
(E)-4,4-diethoxy-2-methylbut-2-enal has a molecular weight of 172.22 g/mol, XLogP of 1.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4,4-diethoxy-2-methylbut-2-enal is sourced from PubChem (CID 19812402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).