2-methylbut-3-en-2-yl but-2-ynoate

C9H12O2 — CID 10654407

IUPAC2-methylbut-3-en-2-yl but-2-ynoate
SMILESC=CC(C)(C)OC(=O)C#CC
InChIInChI=1S/C9H12O2/c1-5-7-8(10)11-9(3,4)6-2/h6H,2H2,1,3-4H3
InChIKeyQBJUAWXMSNEPMH-UHFFFAOYSA-N
MW152.19 g/mol
LogP1.52
Rot. Bonds2

About 2-methylbut-3-en-2-yl but-2-ynoate

2-methylbut-3-en-2-yl but-2-ynoate (PubChem CID 10654407) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is 2-methylbut-3-en-2-yl but-2-ynoate.

Molecular Properties

Compound Name2-methylbut-3-en-2-yl but-2-ynoate
PubChem CID10654407
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name2-methylbut-3-en-2-yl but-2-ynoate
SMILESC=CC(C)(C)OC(=O)C#CC
InChIInChI=1S/C9H12O2/c1-5-7-8(10)11-9(3,4)6-2/h6H,2H2,1,3-4H3
InChIKeyQBJUAWXMSNEPMH-UHFFFAOYSA-N
XLogP1.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylbut-3-en-2-yl but-2-ynoate?
The IUPAC name of 2-methylbut-3-en-2-yl but-2-ynoate (CID 10654407) is 2-methylbut-3-en-2-yl but-2-ynoate.
What is the SMILES notation for 2-methylbut-3-en-2-yl but-2-ynoate?
The canonical SMILES for 2-methylbut-3-en-2-yl but-2-ynoate is C=CC(C)(C)OC(=O)C#CC.
What is the InChIKey of 2-methylbut-3-en-2-yl but-2-ynoate?
The InChIKey is QBJUAWXMSNEPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c1-5-7-8(10)11-9(3,4)6-2/h6H,2H2,1,3-4H3.
What are the key properties of 2-methylbut-3-en-2-yl but-2-ynoate?
2-methylbut-3-en-2-yl but-2-ynoate has a molecular weight of 152.19 g/mol, XLogP of 1.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbut-3-en-2-yl but-2-ynoate is sourced from PubChem (CID 10654407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).