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

C13H20O4 — CID 10823959

IUPAC[(1S)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]but-2-ynyl] acetate
SMILESCC#C[C@H](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+/m0/s1
InChIKeyTXOFEKMQXDAAGP-NWDGAFQWSA-N
MW240.30 g/mol
LogP1.87
Rot. Bonds4

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

[(1S)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]but-2-ynyl] acetate (PubChem CID 10823959) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is [(1S)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]but-2-ynyl] acetate.

Molecular Properties

Compound Name[(1S)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]but-2-ynyl] acetate
PubChem CID10823959
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name[(1S)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]but-2-ynyl] acetate
SMILESCC#C[C@H](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+/m0/s1
InChIKeyTXOFEKMQXDAAGP-NWDGAFQWSA-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 [(1S)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]but-2-ynyl] acetate?
The IUPAC name of [(1S)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]but-2-ynyl] acetate (CID 10823959) is [(1S)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]but-2-ynyl] acetate.
What is the SMILES notation for [(1S)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]but-2-ynyl] acetate?
The canonical SMILES for [(1S)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]but-2-ynyl] acetate is CC#C[C@H](OC(C)=O)[C@H]1COC(CC)(CC)O1.
What is the InChIKey of [(1S)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]but-2-ynyl] acetate?
The InChIKey is TXOFEKMQXDAAGP-NWDGAFQWSA-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+/m0/s1.
What are the key properties of [(1S)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]but-2-ynyl] acetate?
[(1S)-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 [(1S)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]but-2-ynyl] acetate is sourced from PubChem (CID 10823959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).