4-methylhex-4-en-1-yn-3-yl acetate

C9H12O2 — CID 91605561

IUPAC4-methylhex-4-en-1-yn-3-yl acetate
SMILESC#CC(OC(C)=O)C(C)=CC
InChIInChI=1S/C9H12O2/c1-5-7(3)9(6-2)11-8(4)10/h2,5,9H,1,3-4H3
InChIKeyUWWPHUSUTMHWNN-UHFFFAOYSA-N
MW152.19 g/mol
LogP1.52
Rot. Bonds2

About 4-methylhex-4-en-1-yn-3-yl acetate

4-methylhex-4-en-1-yn-3-yl acetate (PubChem CID 91605561) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is 4-methylhex-4-en-1-yn-3-yl acetate.

Molecular Properties

Compound Name4-methylhex-4-en-1-yn-3-yl acetate
PubChem CID91605561
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name4-methylhex-4-en-1-yn-3-yl acetate
SMILESC#CC(OC(C)=O)C(C)=CC
InChIInChI=1S/C9H12O2/c1-5-7(3)9(6-2)11-8(4)10/h2,5,9H,1,3-4H3
InChIKeyUWWPHUSUTMHWNN-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': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methylhex-4-en-1-yn-3-yl acetate?
The IUPAC name of 4-methylhex-4-en-1-yn-3-yl acetate (CID 91605561) is 4-methylhex-4-en-1-yn-3-yl acetate.
What is the SMILES notation for 4-methylhex-4-en-1-yn-3-yl acetate?
The canonical SMILES for 4-methylhex-4-en-1-yn-3-yl acetate is C#CC(OC(C)=O)C(C)=CC.
What is the InChIKey of 4-methylhex-4-en-1-yn-3-yl acetate?
The InChIKey is UWWPHUSUTMHWNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c1-5-7(3)9(6-2)11-8(4)10/h2,5,9H,1,3-4H3.
What are the key properties of 4-methylhex-4-en-1-yn-3-yl acetate?
4-methylhex-4-en-1-yn-3-yl acetate 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 4-methylhex-4-en-1-yn-3-yl acetate is sourced from PubChem (CID 91605561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).