3-[3-(3-methylbutyl)-2-oxooxolan-3-yl]propanoic acid

C12H20O4 — CID 5181496

IUPAC3-[3-(3-methylbutyl)-2-oxooxolan-3-yl]propanoic acid
SMILESCC(C)CCC1(CCC(=O)O)CCOC1=O
InChIInChI=1S/C12H20O4/c1-9(2)3-5-12(6-4-10(13)14)7-8-16-11(12)15/h9H,3-8H2,1-2H3,(H,13,14)
InChIKeyUFRNSYLUSNJLON-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.22
Rot. Bonds6

About 3-[3-(3-methylbutyl)-2-oxooxolan-3-yl]propanoic acid

3-[3-(3-methylbutyl)-2-oxooxolan-3-yl]propanoic acid (PubChem CID 5181496) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is 3-[3-(3-methylbutyl)-2-oxooxolan-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-(3-methylbutyl)-2-oxooxolan-3-yl]propanoic acid
PubChem CID5181496
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name3-[3-(3-methylbutyl)-2-oxooxolan-3-yl]propanoic acid
SMILESCC(C)CCC1(CCC(=O)O)CCOC1=O
InChIInChI=1S/C12H20O4/c1-9(2)3-5-12(6-4-10(13)14)7-8-16-11(12)15/h9H,3-8H2,1-2H3,(H,13,14)
InChIKeyUFRNSYLUSNJLON-UHFFFAOYSA-N
XLogP2.22
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-methylbutyl)-2-oxooxolan-3-yl]propanoic acid?
The IUPAC name of 3-[3-(3-methylbutyl)-2-oxooxolan-3-yl]propanoic acid (CID 5181496) is 3-[3-(3-methylbutyl)-2-oxooxolan-3-yl]propanoic acid.
What is the SMILES notation for 3-[3-(3-methylbutyl)-2-oxooxolan-3-yl]propanoic acid?
The canonical SMILES for 3-[3-(3-methylbutyl)-2-oxooxolan-3-yl]propanoic acid is CC(C)CCC1(CCC(=O)O)CCOC1=O.
What is the InChIKey of 3-[3-(3-methylbutyl)-2-oxooxolan-3-yl]propanoic acid?
The InChIKey is UFRNSYLUSNJLON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-9(2)3-5-12(6-4-10(13)14)7-8-16-11(12)15/h9H,3-8H2,1-2H3,(H,13,14).
What are the key properties of 3-[3-(3-methylbutyl)-2-oxooxolan-3-yl]propanoic acid?
3-[3-(3-methylbutyl)-2-oxooxolan-3-yl]propanoic acid has a molecular weight of 228.29 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-methylbutyl)-2-oxooxolan-3-yl]propanoic acid is sourced from PubChem (CID 5181496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).