2,2-dimethyl-4-[(2S)-oxolan-2-yl]-1,3-dioxolane

C9H16O3 — CID 121404200

IUPAC2,2-dimethyl-4-[(2S)-oxolan-2-yl]-1,3-dioxolane
SMILESCC1(C)OCC([C@@H]2CCCO2)O1
InChIInChI=1S/C9H16O3/c1-9(2)11-6-8(12-9)7-4-3-5-10-7/h7-8H,3-6H2,1-2H3/t7-,8?/m0/s1
InChIKeyQJRROILFVVVBOI-JAMMHHFISA-N
MW172.22 g/mol
LogP1.32
Rot. Bonds1

About 2,2-dimethyl-4-[(2S)-oxolan-2-yl]-1,3-dioxolane

2,2-dimethyl-4-[(2S)-oxolan-2-yl]-1,3-dioxolane (PubChem CID 121404200) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 2,2-dimethyl-4-[(2S)-oxolan-2-yl]-1,3-dioxolane.

Molecular Properties

Compound Name2,2-dimethyl-4-[(2S)-oxolan-2-yl]-1,3-dioxolane
PubChem CID121404200
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name2,2-dimethyl-4-[(2S)-oxolan-2-yl]-1,3-dioxolane
SMILESCC1(C)OCC([C@@H]2CCCO2)O1
InChIInChI=1S/C9H16O3/c1-9(2)11-6-8(12-9)7-4-3-5-10-7/h7-8H,3-6H2,1-2H3/t7-,8?/m0/s1
InChIKeyQJRROILFVVVBOI-JAMMHHFISA-N
XLogP1.32
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-[(2S)-oxolan-2-yl]-1,3-dioxolane?
The IUPAC name of 2,2-dimethyl-4-[(2S)-oxolan-2-yl]-1,3-dioxolane (CID 121404200) is 2,2-dimethyl-4-[(2S)-oxolan-2-yl]-1,3-dioxolane.
What is the SMILES notation for 2,2-dimethyl-4-[(2S)-oxolan-2-yl]-1,3-dioxolane?
The canonical SMILES for 2,2-dimethyl-4-[(2S)-oxolan-2-yl]-1,3-dioxolane is CC1(C)OCC([C@@H]2CCCO2)O1.
What is the InChIKey of 2,2-dimethyl-4-[(2S)-oxolan-2-yl]-1,3-dioxolane?
The InChIKey is QJRROILFVVVBOI-JAMMHHFISA-N. The full InChI is InChI=1S/C9H16O3/c1-9(2)11-6-8(12-9)7-4-3-5-10-7/h7-8H,3-6H2,1-2H3/t7-,8?/m0/s1.
What are the key properties of 2,2-dimethyl-4-[(2S)-oxolan-2-yl]-1,3-dioxolane?
2,2-dimethyl-4-[(2S)-oxolan-2-yl]-1,3-dioxolane has a molecular weight of 172.22 g/mol, XLogP of 1.32, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-[(2S)-oxolan-2-yl]-1,3-dioxolane is sourced from PubChem (CID 121404200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).