3-[4-[1-(4-hydroxy-5-methyloxolan-2-yl)ethoxymethyl]-2-methyl-1,3-dioxolan-2-yl]propanoic acid

C15H26O7 — CID 70667431

IUPAC3-[4-[1-(4-hydroxy-5-methyloxolan-2-yl)ethoxymethyl]-2-methyl-1,3-dioxolan-2-yl]propanoic acid
SMILESCC1OC(C(C)OCC2COC(C)(CCC(=O)O)O2)CC1O
InChIInChI=1S/C15H26O7/c1-9-12(16)6-13(21-9)10(2)19-7-11-8-20-15(3,22-11)5-4-14(17)18/h9-13,16H,4-8H2,1-3H3,(H,17,18)
InChIKeyMDBYCZQMQNQQCJ-UHFFFAOYSA-N
MW318.37 g/mol
LogP0.93
Rot. Bonds7

About 3-[4-[1-(4-hydroxy-5-methyloxolan-2-yl)ethoxymethyl]-2-methyl-1,3-dioxolan-2-yl]propanoic acid

3-[4-[1-(4-hydroxy-5-methyloxolan-2-yl)ethoxymethyl]-2-methyl-1,3-dioxolan-2-yl]propanoic acid (PubChem CID 70667431) has the molecular formula C15H26O7 and a molecular weight of 318.37 g/mol. Its IUPAC name is 3-[4-[1-(4-hydroxy-5-methyloxolan-2-yl)ethoxymethyl]-2-methyl-1,3-dioxolan-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[1-(4-hydroxy-5-methyloxolan-2-yl)ethoxymethyl]-2-methyl-1,3-dioxolan-2-yl]propanoic acid
PubChem CID70667431
Molecular FormulaC15H26O7
Molecular Weight318.37 g/mol
Exact Mass318.17
IUPAC Name3-[4-[1-(4-hydroxy-5-methyloxolan-2-yl)ethoxymethyl]-2-methyl-1,3-dioxolan-2-yl]propanoic acid
SMILESCC1OC(C(C)OCC2COC(C)(CCC(=O)O)O2)CC1O
InChIInChI=1S/C15H26O7/c1-9-12(16)6-13(21-9)10(2)19-7-11-8-20-15(3,22-11)5-4-14(17)18/h9-13,16H,4-8H2,1-3H3,(H,17,18)
InChIKeyMDBYCZQMQNQQCJ-UHFFFAOYSA-N
XLogP0.93
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-(4-hydroxy-5-methyloxolan-2-yl)ethoxymethyl]-2-methyl-1,3-dioxolan-2-yl]propanoic acid?
The IUPAC name of 3-[4-[1-(4-hydroxy-5-methyloxolan-2-yl)ethoxymethyl]-2-methyl-1,3-dioxolan-2-yl]propanoic acid (CID 70667431) is 3-[4-[1-(4-hydroxy-5-methyloxolan-2-yl)ethoxymethyl]-2-methyl-1,3-dioxolan-2-yl]propanoic acid.
What is the SMILES notation for 3-[4-[1-(4-hydroxy-5-methyloxolan-2-yl)ethoxymethyl]-2-methyl-1,3-dioxolan-2-yl]propanoic acid?
The canonical SMILES for 3-[4-[1-(4-hydroxy-5-methyloxolan-2-yl)ethoxymethyl]-2-methyl-1,3-dioxolan-2-yl]propanoic acid is CC1OC(C(C)OCC2COC(C)(CCC(=O)O)O2)CC1O.
What is the InChIKey of 3-[4-[1-(4-hydroxy-5-methyloxolan-2-yl)ethoxymethyl]-2-methyl-1,3-dioxolan-2-yl]propanoic acid?
The InChIKey is MDBYCZQMQNQQCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O7/c1-9-12(16)6-13(21-9)10(2)19-7-11-8-20-15(3,22-11)5-4-14(17)18/h9-13,16H,4-8H2,1-3H3,(H,17,18).
What are the key properties of 3-[4-[1-(4-hydroxy-5-methyloxolan-2-yl)ethoxymethyl]-2-methyl-1,3-dioxolan-2-yl]propanoic acid?
3-[4-[1-(4-hydroxy-5-methyloxolan-2-yl)ethoxymethyl]-2-methyl-1,3-dioxolan-2-yl]propanoic acid has a molecular weight of 318.37 g/mol, XLogP of 0.93, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-(4-hydroxy-5-methyloxolan-2-yl)ethoxymethyl]-2-methyl-1,3-dioxolan-2-yl]propanoic acid is sourced from PubChem (CID 70667431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).