2-methoxy-3-(2-methylbut-3-yn-2-yloxy)benzaldehyde

C13H14O3 — CID 10965985

IUPAC2-methoxy-3-(2-methylbut-3-yn-2-yloxy)benzaldehyde
SMILESC#CC(C)(C)Oc1cccc(C=O)c1OC
InChIInChI=1S/C13H14O3/c1-5-13(2,3)16-11-8-6-7-10(9-14)12(11)15-4/h1,6-9H,2-4H3
InChIKeyKEMVZQJDMLLMRR-UHFFFAOYSA-N
MW218.25 g/mol
LogP2.30
Rot. Bonds4

About 2-methoxy-3-(2-methylbut-3-yn-2-yloxy)benzaldehyde

2-methoxy-3-(2-methylbut-3-yn-2-yloxy)benzaldehyde (PubChem CID 10965985) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is 2-methoxy-3-(2-methylbut-3-yn-2-yloxy)benzaldehyde.

Molecular Properties

Compound Name2-methoxy-3-(2-methylbut-3-yn-2-yloxy)benzaldehyde
PubChem CID10965985
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name2-methoxy-3-(2-methylbut-3-yn-2-yloxy)benzaldehyde
SMILESC#CC(C)(C)Oc1cccc(C=O)c1OC
InChIInChI=1S/C13H14O3/c1-5-13(2,3)16-11-8-6-7-10(9-14)12(11)15-4/h1,6-9H,2-4H3
InChIKeyKEMVZQJDMLLMRR-UHFFFAOYSA-N
XLogP2.30
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-(2-methylbut-3-yn-2-yloxy)benzaldehyde?
The IUPAC name of 2-methoxy-3-(2-methylbut-3-yn-2-yloxy)benzaldehyde (CID 10965985) is 2-methoxy-3-(2-methylbut-3-yn-2-yloxy)benzaldehyde.
What is the SMILES notation for 2-methoxy-3-(2-methylbut-3-yn-2-yloxy)benzaldehyde?
The canonical SMILES for 2-methoxy-3-(2-methylbut-3-yn-2-yloxy)benzaldehyde is C#CC(C)(C)Oc1cccc(C=O)c1OC.
What is the InChIKey of 2-methoxy-3-(2-methylbut-3-yn-2-yloxy)benzaldehyde?
The InChIKey is KEMVZQJDMLLMRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c1-5-13(2,3)16-11-8-6-7-10(9-14)12(11)15-4/h1,6-9H,2-4H3.
What are the key properties of 2-methoxy-3-(2-methylbut-3-yn-2-yloxy)benzaldehyde?
2-methoxy-3-(2-methylbut-3-yn-2-yloxy)benzaldehyde has a molecular weight of 218.25 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-(2-methylbut-3-yn-2-yloxy)benzaldehyde is sourced from PubChem (CID 10965985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).