2-(3-methylbut-3-enoxy)acetaldehyde

C7H12O2 — CID 14982331

IUPAC2-(3-methylbut-3-enoxy)acetaldehyde
SMILESC=C(C)CCOCC=O
InChIInChI=1S/C7H12O2/c1-7(2)3-5-9-6-4-8/h4H,1,3,5-6H2,2H3
InChIKeyCFAJRKJYHNDREW-UHFFFAOYSA-N
MW128.17 g/mol
LogP1.17
Rot. Bonds5

About 2-(3-methylbut-3-enoxy)acetaldehyde

2-(3-methylbut-3-enoxy)acetaldehyde (PubChem CID 14982331) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is 2-(3-methylbut-3-enoxy)acetaldehyde.

Molecular Properties

Compound Name2-(3-methylbut-3-enoxy)acetaldehyde
PubChem CID14982331
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name2-(3-methylbut-3-enoxy)acetaldehyde
SMILESC=C(C)CCOCC=O
InChIInChI=1S/C7H12O2/c1-7(2)3-5-9-6-4-8/h4H,1,3,5-6H2,2H3
InChIKeyCFAJRKJYHNDREW-UHFFFAOYSA-N
XLogP1.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbut-3-enoxy)acetaldehyde?
The IUPAC name of 2-(3-methylbut-3-enoxy)acetaldehyde (CID 14982331) is 2-(3-methylbut-3-enoxy)acetaldehyde.
What is the SMILES notation for 2-(3-methylbut-3-enoxy)acetaldehyde?
The canonical SMILES for 2-(3-methylbut-3-enoxy)acetaldehyde is C=C(C)CCOCC=O.
What is the InChIKey of 2-(3-methylbut-3-enoxy)acetaldehyde?
The InChIKey is CFAJRKJYHNDREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2/c1-7(2)3-5-9-6-4-8/h4H,1,3,5-6H2,2H3.
What are the key properties of 2-(3-methylbut-3-enoxy)acetaldehyde?
2-(3-methylbut-3-enoxy)acetaldehyde has a molecular weight of 128.17 g/mol, XLogP of 1.17, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbut-3-enoxy)acetaldehyde is sourced from PubChem (CID 14982331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).