ethane;4-methyl-1,3-dioxole

C6H12O2 — CID 172593172

IUPACethane;4-methyl-1,3-dioxole
SMILESCC.CC1=COCO1
InChIInChI=1S/C4H6O2.C2H6/c1-4-2-5-3-6-4;1-2/h2H,3H2,1H3;1-2H3
InChIKeyQTHNRURQUOZBKA-UHFFFAOYSA-N
MW116.16 g/mol
LogP1.88
Rot. Bonds

About ethane;4-methyl-1,3-dioxole

ethane;4-methyl-1,3-dioxole (PubChem CID 172593172) has the molecular formula C6H12O2 and a molecular weight of 116.16 g/mol. Its IUPAC name is ethane;4-methyl-1,3-dioxole.

Molecular Properties

Compound Nameethane;4-methyl-1,3-dioxole
PubChem CID172593172
Molecular FormulaC6H12O2
Molecular Weight116.16 g/mol
Exact Mass116.08
IUPAC Nameethane;4-methyl-1,3-dioxole
SMILESCC.CC1=COCO1
InChIInChI=1S/C4H6O2.C2H6/c1-4-2-5-3-6-4;1-2/h2H,3H2,1H3;1-2H3
InChIKeyQTHNRURQUOZBKA-UHFFFAOYSA-N
XLogP1.88
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.16
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;4-methyl-1,3-dioxole?
The IUPAC name of ethane;4-methyl-1,3-dioxole (CID 172593172) is ethane;4-methyl-1,3-dioxole.
What is the SMILES notation for ethane;4-methyl-1,3-dioxole?
The canonical SMILES for ethane;4-methyl-1,3-dioxole is CC.CC1=COCO1.
What is the InChIKey of ethane;4-methyl-1,3-dioxole?
The InChIKey is QTHNRURQUOZBKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O2.C2H6/c1-4-2-5-3-6-4;1-2/h2H,3H2,1H3;1-2H3.
What are the key properties of ethane;4-methyl-1,3-dioxole?
ethane;4-methyl-1,3-dioxole has a molecular weight of 116.16 g/mol, XLogP of 1.88, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-methyl-1,3-dioxole is sourced from PubChem (CID 172593172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).