1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-2-yn-1-one

C13H20O3 — CID 21178118

IUPAC1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-2-yn-1-one
SMILESCCCCCC#CC(=O)[C@H]1COC(C)(C)O1
InChIInChI=1S/C13H20O3/c1-4-5-6-7-8-9-11(14)12-10-15-13(2,3)16-12/h12H,4-7,10H2,1-3H3/t12-/m1/s1
InChIKeySGNWDXFDSPILDL-GFCCVEGCSA-N
MW224.30 g/mol
LogP2.29
Rot. Bonds4

About 1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-2-yn-1-one

1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-2-yn-1-one (PubChem CID 21178118) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is 1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-2-yn-1-one.

Molecular Properties

Compound Name1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-2-yn-1-one
PubChem CID21178118
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-2-yn-1-one
SMILESCCCCCC#CC(=O)[C@H]1COC(C)(C)O1
InChIInChI=1S/C13H20O3/c1-4-5-6-7-8-9-11(14)12-10-15-13(2,3)16-12/h12H,4-7,10H2,1-3H3/t12-/m1/s1
InChIKeySGNWDXFDSPILDL-GFCCVEGCSA-N
XLogP2.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-2-yn-1-one?
The IUPAC name of 1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-2-yn-1-one (CID 21178118) is 1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-2-yn-1-one.
What is the SMILES notation for 1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-2-yn-1-one?
The canonical SMILES for 1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-2-yn-1-one is CCCCCC#CC(=O)[C@H]1COC(C)(C)O1.
What is the InChIKey of 1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-2-yn-1-one?
The InChIKey is SGNWDXFDSPILDL-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H20O3/c1-4-5-6-7-8-9-11(14)12-10-15-13(2,3)16-12/h12H,4-7,10H2,1-3H3/t12-/m1/s1.
What are the key properties of 1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-2-yn-1-one?
1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-2-yn-1-one has a molecular weight of 224.30 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-2-yn-1-one is sourced from PubChem (CID 21178118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).