methyl 3-(2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)propanoate

C11H18O5 — CID 167099100

IUPACmethyl 3-(2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)propanoate
SMILESCOC(=O)CCC1CC2OC(C)(C)OC2O1
InChIInChI=1S/C11H18O5/c1-11(2)15-8-6-7(14-10(8)16-11)4-5-9(12)13-3/h7-8,10H,4-6H2,1-3H3
InChIKeyRFSIZYGQPRLIFZ-UHFFFAOYSA-N
MW230.26 g/mol
LogP1.21
Rot. Bonds3

About methyl 3-(2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)propanoate

methyl 3-(2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)propanoate (PubChem CID 167099100) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is methyl 3-(2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)propanoate
PubChem CID167099100
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Namemethyl 3-(2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)propanoate
SMILESCOC(=O)CCC1CC2OC(C)(C)OC2O1
InChIInChI=1S/C11H18O5/c1-11(2)15-8-6-7(14-10(8)16-11)4-5-9(12)13-3/h7-8,10H,4-6H2,1-3H3
InChIKeyRFSIZYGQPRLIFZ-UHFFFAOYSA-N
XLogP1.21
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)propanoate?
The IUPAC name of methyl 3-(2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)propanoate (CID 167099100) is methyl 3-(2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)propanoate.
What is the SMILES notation for methyl 3-(2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)propanoate?
The canonical SMILES for methyl 3-(2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)propanoate is COC(=O)CCC1CC2OC(C)(C)OC2O1.
What is the InChIKey of methyl 3-(2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)propanoate?
The InChIKey is RFSIZYGQPRLIFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O5/c1-11(2)15-8-6-7(14-10(8)16-11)4-5-9(12)13-3/h7-8,10H,4-6H2,1-3H3.
What are the key properties of methyl 3-(2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)propanoate?
methyl 3-(2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)propanoate has a molecular weight of 230.26 g/mol, XLogP of 1.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)propanoate is sourced from PubChem (CID 167099100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).