1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]but-2-ynyl acetate

C13H20O4 — CID 10681511

IUPAC1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]but-2-ynyl acetate
SMILESCC#CC(OC(C)=O)[C@H]1COC(CC)(CC)O1
InChIInChI=1S/C13H20O4/c1-5-8-11(16-10(4)14)12-9-15-13(6-2,7-3)17-12/h11-12H,6-7,9H2,1-4H3/t11?,12-/m1/s1
InChIKeyTXOFEKMQXDAAGP-PIJUOVFKSA-N
MW240.30 g/mol
LogP1.87
Rot. Bonds4

About 1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]but-2-ynyl acetate

1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]but-2-ynyl acetate (PubChem CID 10681511) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is 1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]but-2-ynyl acetate.

Molecular Properties

Compound Name1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]but-2-ynyl acetate
PubChem CID10681511
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]but-2-ynyl acetate
SMILESCC#CC(OC(C)=O)[C@H]1COC(CC)(CC)O1
InChIInChI=1S/C13H20O4/c1-5-8-11(16-10(4)14)12-9-15-13(6-2,7-3)17-12/h11-12H,6-7,9H2,1-4H3/t11?,12-/m1/s1
InChIKeyTXOFEKMQXDAAGP-PIJUOVFKSA-N
XLogP1.87
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]but-2-ynyl acetate?
The IUPAC name of 1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]but-2-ynyl acetate (CID 10681511) is 1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]but-2-ynyl acetate.
What is the SMILES notation for 1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]but-2-ynyl acetate?
The canonical SMILES for 1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]but-2-ynyl acetate is CC#CC(OC(C)=O)[C@H]1COC(CC)(CC)O1.
What is the InChIKey of 1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]but-2-ynyl acetate?
The InChIKey is TXOFEKMQXDAAGP-PIJUOVFKSA-N. The full InChI is InChI=1S/C13H20O4/c1-5-8-11(16-10(4)14)12-9-15-13(6-2,7-3)17-12/h11-12H,6-7,9H2,1-4H3/t11?,12-/m1/s1.
What are the key properties of 1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]but-2-ynyl acetate?
1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]but-2-ynyl acetate has a molecular weight of 240.30 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]but-2-ynyl acetate is sourced from PubChem (CID 10681511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).