4-(2-methylbut-3-yn-2-yloxy)benzaldehyde

C12H12O2 — CID 11137874

IUPAC4-(2-methylbut-3-yn-2-yloxy)benzaldehyde
SMILESC#CC(C)(C)Oc1ccc(C=O)cc1
InChIInChI=1S/C12H12O2/c1-4-12(2,3)14-11-7-5-10(9-13)6-8-11/h1,5-9H,2-3H3
InChIKeyLVPFMTDPQFCFSL-UHFFFAOYSA-N
MW188.23 g/mol
LogP2.29
Rot. Bonds3

About 4-(2-methylbut-3-yn-2-yloxy)benzaldehyde

4-(2-methylbut-3-yn-2-yloxy)benzaldehyde (PubChem CID 11137874) has the molecular formula C12H12O2 and a molecular weight of 188.23 g/mol. Its IUPAC name is 4-(2-methylbut-3-yn-2-yloxy)benzaldehyde.

Molecular Properties

Compound Name4-(2-methylbut-3-yn-2-yloxy)benzaldehyde
PubChem CID11137874
Molecular FormulaC12H12O2
Molecular Weight188.23 g/mol
Exact Mass188.08
IUPAC Name4-(2-methylbut-3-yn-2-yloxy)benzaldehyde
SMILESC#CC(C)(C)Oc1ccc(C=O)cc1
InChIInChI=1S/C12H12O2/c1-4-12(2,3)14-11-7-5-10(9-13)6-8-11/h1,5-9H,2-3H3
InChIKeyLVPFMTDPQFCFSL-UHFFFAOYSA-N
XLogP2.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4-(2-methylbut-3-yn-2-yloxy)benzaldehyde?
The IUPAC name of 4-(2-methylbut-3-yn-2-yloxy)benzaldehyde (CID 11137874) is 4-(2-methylbut-3-yn-2-yloxy)benzaldehyde.
What is the SMILES notation for 4-(2-methylbut-3-yn-2-yloxy)benzaldehyde?
The canonical SMILES for 4-(2-methylbut-3-yn-2-yloxy)benzaldehyde is C#CC(C)(C)Oc1ccc(C=O)cc1.
What is the InChIKey of 4-(2-methylbut-3-yn-2-yloxy)benzaldehyde?
The InChIKey is LVPFMTDPQFCFSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O2/c1-4-12(2,3)14-11-7-5-10(9-13)6-8-11/h1,5-9H,2-3H3.
What are the key properties of 4-(2-methylbut-3-yn-2-yloxy)benzaldehyde?
4-(2-methylbut-3-yn-2-yloxy)benzaldehyde has a molecular weight of 188.23 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylbut-3-yn-2-yloxy)benzaldehyde is sourced from PubChem (CID 11137874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).