(4S,5R)-4-but-3-ynyl-5-ethenyl-2,2-dimethyl-1,3-dioxolane

C11H16O2 — CID 139249347

IUPAC(4S,5R)-4-but-3-ynyl-5-ethenyl-2,2-dimethyl-1,3-dioxolane
SMILESC#CCC[C@@H]1OC(C)(C)O[C@@H]1C=C
InChIInChI=1S/C11H16O2/c1-5-7-8-10-9(6-2)12-11(3,4)13-10/h1,6,9-10H,2,7-8H2,3-4H3/t9-,10+/m1/s1
InChIKeyCGSOPVKCWCURAL-ZJUUUORDSA-N
MW180.25 g/mol
LogP2.11
Rot. Bonds3

About (4S,5R)-4-but-3-ynyl-5-ethenyl-2,2-dimethyl-1,3-dioxolane

(4S,5R)-4-but-3-ynyl-5-ethenyl-2,2-dimethyl-1,3-dioxolane (PubChem CID 139249347) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is (4S,5R)-4-but-3-ynyl-5-ethenyl-2,2-dimethyl-1,3-dioxolane.

Molecular Properties

Compound Name(4S,5R)-4-but-3-ynyl-5-ethenyl-2,2-dimethyl-1,3-dioxolane
PubChem CID139249347
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name(4S,5R)-4-but-3-ynyl-5-ethenyl-2,2-dimethyl-1,3-dioxolane
SMILESC#CCC[C@@H]1OC(C)(C)O[C@@H]1C=C
InChIInChI=1S/C11H16O2/c1-5-7-8-10-9(6-2)12-11(3,4)13-10/h1,6,9-10H,2,7-8H2,3-4H3/t9-,10+/m1/s1
InChIKeyCGSOPVKCWCURAL-ZJUUUORDSA-N
XLogP2.11
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.11
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 (4S,5R)-4-but-3-ynyl-5-ethenyl-2,2-dimethyl-1,3-dioxolane?
The IUPAC name of (4S,5R)-4-but-3-ynyl-5-ethenyl-2,2-dimethyl-1,3-dioxolane (CID 139249347) is (4S,5R)-4-but-3-ynyl-5-ethenyl-2,2-dimethyl-1,3-dioxolane.
What is the SMILES notation for (4S,5R)-4-but-3-ynyl-5-ethenyl-2,2-dimethyl-1,3-dioxolane?
The canonical SMILES for (4S,5R)-4-but-3-ynyl-5-ethenyl-2,2-dimethyl-1,3-dioxolane is C#CCC[C@@H]1OC(C)(C)O[C@@H]1C=C.
What is the InChIKey of (4S,5R)-4-but-3-ynyl-5-ethenyl-2,2-dimethyl-1,3-dioxolane?
The InChIKey is CGSOPVKCWCURAL-ZJUUUORDSA-N. The full InChI is InChI=1S/C11H16O2/c1-5-7-8-10-9(6-2)12-11(3,4)13-10/h1,6,9-10H,2,7-8H2,3-4H3/t9-,10+/m1/s1.
What are the key properties of (4S,5R)-4-but-3-ynyl-5-ethenyl-2,2-dimethyl-1,3-dioxolane?
(4S,5R)-4-but-3-ynyl-5-ethenyl-2,2-dimethyl-1,3-dioxolane has a molecular weight of 180.25 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-but-3-ynyl-5-ethenyl-2,2-dimethyl-1,3-dioxolane is sourced from PubChem (CID 139249347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).