2-(5-decyl-2-oxooxolan-3-yl)propanoic acid

C17H30O4 — CID 587547

IUPAC2-(5-decyl-2-oxooxolan-3-yl)propanoic acid
SMILESCCCCCCCCCCC1CC(C(C)C(=O)O)C(=O)O1
InChIInChI=1S/C17H30O4/c1-3-4-5-6-7-8-9-10-11-14-12-15(17(20)21-14)13(2)16(18)19/h13-15H,3-12H2,1-2H3,(H,18,19)
InChIKeyXZASCYZLHKYBOF-UHFFFAOYSA-N
MW298.42 g/mol
LogP4.17
Rot. Bonds11

About 2-(5-decyl-2-oxooxolan-3-yl)propanoic acid

2-(5-decyl-2-oxooxolan-3-yl)propanoic acid (PubChem CID 587547) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is 2-(5-decyl-2-oxooxolan-3-yl)propanoic acid.

Molecular Properties

Compound Name2-(5-decyl-2-oxooxolan-3-yl)propanoic acid
PubChem CID587547
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Name2-(5-decyl-2-oxooxolan-3-yl)propanoic acid
SMILESCCCCCCCCCCC1CC(C(C)C(=O)O)C(=O)O1
InChIInChI=1S/C17H30O4/c1-3-4-5-6-7-8-9-10-11-14-12-15(17(20)21-14)13(2)16(18)19/h13-15H,3-12H2,1-2H3,(H,18,19)
InChIKeyXZASCYZLHKYBOF-UHFFFAOYSA-N
XLogP4.17
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-decyl-2-oxooxolan-3-yl)propanoic acid?
The IUPAC name of 2-(5-decyl-2-oxooxolan-3-yl)propanoic acid (CID 587547) is 2-(5-decyl-2-oxooxolan-3-yl)propanoic acid.
What is the SMILES notation for 2-(5-decyl-2-oxooxolan-3-yl)propanoic acid?
The canonical SMILES for 2-(5-decyl-2-oxooxolan-3-yl)propanoic acid is CCCCCCCCCCC1CC(C(C)C(=O)O)C(=O)O1.
What is the InChIKey of 2-(5-decyl-2-oxooxolan-3-yl)propanoic acid?
The InChIKey is XZASCYZLHKYBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O4/c1-3-4-5-6-7-8-9-10-11-14-12-15(17(20)21-14)13(2)16(18)19/h13-15H,3-12H2,1-2H3,(H,18,19).
What are the key properties of 2-(5-decyl-2-oxooxolan-3-yl)propanoic acid?
2-(5-decyl-2-oxooxolan-3-yl)propanoic acid has a molecular weight of 298.42 g/mol, XLogP of 4.17, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-decyl-2-oxooxolan-3-yl)propanoic acid is sourced from PubChem (CID 587547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).