2-(4-methoxybut-3-en-2-yloxy)acetaldehyde

C7H12O3 — CID 90787173

IUPAC2-(4-methoxybut-3-en-2-yloxy)acetaldehyde
SMILESCOC=CC(C)OCC=O
InChIInChI=1S/C7H12O3/c1-7(3-5-9-2)10-6-4-8/h3-5,7H,6H2,1-2H3
InChIKeyAOEOWSGWMNDXRN-UHFFFAOYSA-N
MW144.17 g/mol
LogP0.75
Rot. Bonds5

About 2-(4-methoxybut-3-en-2-yloxy)acetaldehyde

2-(4-methoxybut-3-en-2-yloxy)acetaldehyde (PubChem CID 90787173) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is 2-(4-methoxybut-3-en-2-yloxy)acetaldehyde.

Molecular Properties

Compound Name2-(4-methoxybut-3-en-2-yloxy)acetaldehyde
PubChem CID90787173
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Name2-(4-methoxybut-3-en-2-yloxy)acetaldehyde
SMILESCOC=CC(C)OCC=O
InChIInChI=1S/C7H12O3/c1-7(3-5-9-2)10-6-4-8/h3-5,7H,6H2,1-2H3
InChIKeyAOEOWSGWMNDXRN-UHFFFAOYSA-N
XLogP0.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-methoxybut-3-enal;yttrium
CID 135037126
(2S)-2-methoxybut-3-enal
CID 11194297
2-Prop-2-enoxypropanal
CID 15074887
1-Oxobut-3-en-2-yl acetate
CID 19812396
Penta-1,4-dien-3-yl 2-oxoacetate
CID 54056796
2-Methoxybut-3-enal
CID 57147295
2-(2-Methoxybut-3-enoxy)acetaldehyde
CID 58405991
1-But-3-en-2-yloxypropan-2-one
CID 88849350
2-Pent-1-en-3-yloxyacetaldehyde
CID 90250236
2-[(2S)-1-methoxybut-3-en-2-yl]oxyacetaldehyde
CID 90802130
2-Pent-3-en-2-yloxyacetaldehyde
CID 90952077
2-But-3-en-2-yloxyacetaldehyde
CID 91014192

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxybut-3-en-2-yloxy)acetaldehyde?
The IUPAC name of 2-(4-methoxybut-3-en-2-yloxy)acetaldehyde (CID 90787173) is 2-(4-methoxybut-3-en-2-yloxy)acetaldehyde.
What is the SMILES notation for 2-(4-methoxybut-3-en-2-yloxy)acetaldehyde?
The canonical SMILES for 2-(4-methoxybut-3-en-2-yloxy)acetaldehyde is COC=CC(C)OCC=O.
What is the InChIKey of 2-(4-methoxybut-3-en-2-yloxy)acetaldehyde?
The InChIKey is AOEOWSGWMNDXRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3/c1-7(3-5-9-2)10-6-4-8/h3-5,7H,6H2,1-2H3.
What are the key properties of 2-(4-methoxybut-3-en-2-yloxy)acetaldehyde?
2-(4-methoxybut-3-en-2-yloxy)acetaldehyde has a molecular weight of 144.17 g/mol, XLogP of 0.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxybut-3-en-2-yloxy)acetaldehyde is sourced from PubChem (CID 90787173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).