3-(2,2-dimethylbut-3-ynoxy)propanal

C9H14O2 — CID 142452671

IUPAC3-(2,2-dimethylbut-3-ynoxy)propanal
SMILESC#CC(C)(C)COCCC=O
InChIInChI=1S/C9H14O2/c1-4-9(2,3)8-11-7-5-6-10/h1,6H,5,7-8H2,2-3H3
InChIKeyLPEPUELPEAIJCE-UHFFFAOYSA-N
MW154.21 g/mol
LogP1.25
Rot. Bonds5

About 3-(2,2-dimethylbut-3-ynoxy)propanal

3-(2,2-dimethylbut-3-ynoxy)propanal (PubChem CID 142452671) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 3-(2,2-dimethylbut-3-ynoxy)propanal.

Molecular Properties

Compound Name3-(2,2-dimethylbut-3-ynoxy)propanal
PubChem CID142452671
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name3-(2,2-dimethylbut-3-ynoxy)propanal
SMILESC#CC(C)(C)COCCC=O
InChIInChI=1S/C9H14O2/c1-4-9(2,3)8-11-7-5-6-10/h1,6H,5,7-8H2,2-3H3
InChIKeyLPEPUELPEAIJCE-UHFFFAOYSA-N
XLogP1.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.25
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': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylbut-3-ynoxy)propanal?
The IUPAC name of 3-(2,2-dimethylbut-3-ynoxy)propanal (CID 142452671) is 3-(2,2-dimethylbut-3-ynoxy)propanal.
What is the SMILES notation for 3-(2,2-dimethylbut-3-ynoxy)propanal?
The canonical SMILES for 3-(2,2-dimethylbut-3-ynoxy)propanal is C#CC(C)(C)COCCC=O.
What is the InChIKey of 3-(2,2-dimethylbut-3-ynoxy)propanal?
The InChIKey is LPEPUELPEAIJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-4-9(2,3)8-11-7-5-6-10/h1,6H,5,7-8H2,2-3H3.
What are the key properties of 3-(2,2-dimethylbut-3-ynoxy)propanal?
3-(2,2-dimethylbut-3-ynoxy)propanal has a molecular weight of 154.21 g/mol, XLogP of 1.25, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylbut-3-ynoxy)propanal is sourced from PubChem (CID 142452671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).