2-but-3-enoxyacetaldehyde;(3E)-3-(methoxymethyl)hexa-1,3,5-triene

C14H22O3 — CID 144643940

IUPAC2-but-3-enoxyacetaldehyde;(3E)-3-(methoxymethyl)hexa-1,3,5-triene
SMILESC=C/C=C(\C=C)COC.C=CCCOCC=O
InChIInChI=1S/C8H12O.C6H10O2/c1-4-6-8(5-2)7-9-3;1-2-3-5-8-6-4-7/h4-6H,1-2,7H2,3H3;2,4H,1,3,5-6H2/b8-6+;
InChIKeyJMKNEEJHGGTQPC-WVLIHFOGSA-N
MW238.33 g/mol
LogP2.71
Rot. Bonds9

About 2-but-3-enoxyacetaldehyde;(3E)-3-(methoxymethyl)hexa-1,3,5-triene

2-but-3-enoxyacetaldehyde;(3E)-3-(methoxymethyl)hexa-1,3,5-triene (PubChem CID 144643940) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is 2-but-3-enoxyacetaldehyde;(3E)-3-(methoxymethyl)hexa-1,3,5-triene.

Molecular Properties

Compound Name2-but-3-enoxyacetaldehyde;(3E)-3-(methoxymethyl)hexa-1,3,5-triene
PubChem CID144643940
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name2-but-3-enoxyacetaldehyde;(3E)-3-(methoxymethyl)hexa-1,3,5-triene
SMILESC=C/C=C(\C=C)COC.C=CCCOCC=O
InChIInChI=1S/C8H12O.C6H10O2/c1-4-6-8(5-2)7-9-3;1-2-3-5-8-6-4-7/h4-6H,1-2,7H2,3H3;2,4H,1,3,5-6H2/b8-6+;
InChIKeyJMKNEEJHGGTQPC-WVLIHFOGSA-N
XLogP2.71
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-but-3-enoxyacetaldehyde;(3E)-3-(methoxymethyl)hexa-1,3,5-triene?
The IUPAC name of 2-but-3-enoxyacetaldehyde;(3E)-3-(methoxymethyl)hexa-1,3,5-triene (CID 144643940) is 2-but-3-enoxyacetaldehyde;(3E)-3-(methoxymethyl)hexa-1,3,5-triene.
What is the SMILES notation for 2-but-3-enoxyacetaldehyde;(3E)-3-(methoxymethyl)hexa-1,3,5-triene?
The canonical SMILES for 2-but-3-enoxyacetaldehyde;(3E)-3-(methoxymethyl)hexa-1,3,5-triene is C=C/C=C(\C=C)COC.C=CCCOCC=O.
What is the InChIKey of 2-but-3-enoxyacetaldehyde;(3E)-3-(methoxymethyl)hexa-1,3,5-triene?
The InChIKey is JMKNEEJHGGTQPC-WVLIHFOGSA-N. The full InChI is InChI=1S/C8H12O.C6H10O2/c1-4-6-8(5-2)7-9-3;1-2-3-5-8-6-4-7/h4-6H,1-2,7H2,3H3;2,4H,1,3,5-6H2/b8-6+;.
What are the key properties of 2-but-3-enoxyacetaldehyde;(3E)-3-(methoxymethyl)hexa-1,3,5-triene?
2-but-3-enoxyacetaldehyde;(3E)-3-(methoxymethyl)hexa-1,3,5-triene has a molecular weight of 238.33 g/mol, XLogP of 2.71, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-enoxyacetaldehyde;(3E)-3-(methoxymethyl)hexa-1,3,5-triene is sourced from PubChem (CID 144643940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).