(4R,5R)-2,2-dimethyl-4,5-bis(prop-2-ynyl)-1,3-dioxolane

C11H14O2 — CID 134897844

IUPAC(4R,5R)-2,2-dimethyl-4,5-bis(prop-2-ynyl)-1,3-dioxolane
SMILESC#CC[C@H]1OC(C)(C)O[C@@H]1CC#C
InChIInChI=1S/C11H14O2/c1-5-7-9-10(8-6-2)13-11(3,4)12-9/h1-2,9-10H,7-8H2,3-4H3/t9-,10-/m1/s1
InChIKeyHBZAOBJMVHTNGB-NXEZZACHSA-N
MW178.23 g/mol
LogP1.55
Rot. Bonds2

About (4R,5R)-2,2-dimethyl-4,5-bis(prop-2-ynyl)-1,3-dioxolane

(4R,5R)-2,2-dimethyl-4,5-bis(prop-2-ynyl)-1,3-dioxolane (PubChem CID 134897844) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is (4R,5R)-2,2-dimethyl-4,5-bis(prop-2-ynyl)-1,3-dioxolane.

Molecular Properties

Compound Name(4R,5R)-2,2-dimethyl-4,5-bis(prop-2-ynyl)-1,3-dioxolane
PubChem CID134897844
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name(4R,5R)-2,2-dimethyl-4,5-bis(prop-2-ynyl)-1,3-dioxolane
SMILESC#CC[C@H]1OC(C)(C)O[C@@H]1CC#C
InChIInChI=1S/C11H14O2/c1-5-7-9-10(8-6-2)13-11(3,4)12-9/h1-2,9-10H,7-8H2,3-4H3/t9-,10-/m1/s1
InChIKeyHBZAOBJMVHTNGB-NXEZZACHSA-N
XLogP1.55
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (4R,5R)-2,2-dimethyl-4,5-bis(prop-2-ynyl)-1,3-dioxolane?
The IUPAC name of (4R,5R)-2,2-dimethyl-4,5-bis(prop-2-ynyl)-1,3-dioxolane (CID 134897844) is (4R,5R)-2,2-dimethyl-4,5-bis(prop-2-ynyl)-1,3-dioxolane.
What is the SMILES notation for (4R,5R)-2,2-dimethyl-4,5-bis(prop-2-ynyl)-1,3-dioxolane?
The canonical SMILES for (4R,5R)-2,2-dimethyl-4,5-bis(prop-2-ynyl)-1,3-dioxolane is C#CC[C@H]1OC(C)(C)O[C@@H]1CC#C.
What is the InChIKey of (4R,5R)-2,2-dimethyl-4,5-bis(prop-2-ynyl)-1,3-dioxolane?
The InChIKey is HBZAOBJMVHTNGB-NXEZZACHSA-N. The full InChI is InChI=1S/C11H14O2/c1-5-7-9-10(8-6-2)13-11(3,4)12-9/h1-2,9-10H,7-8H2,3-4H3/t9-,10-/m1/s1.
What are the key properties of (4R,5R)-2,2-dimethyl-4,5-bis(prop-2-ynyl)-1,3-dioxolane?
(4R,5R)-2,2-dimethyl-4,5-bis(prop-2-ynyl)-1,3-dioxolane has a molecular weight of 178.23 g/mol, XLogP of 1.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-2,2-dimethyl-4,5-bis(prop-2-ynyl)-1,3-dioxolane is sourced from PubChem (CID 134897844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).