2-[(3R,5R)-5-hexyl-2-oxooxolan-3-yl]prop-2-enoic acid

C13H20O4 — CID 139589830

IUPAC2-[(3R,5R)-5-hexyl-2-oxooxolan-3-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)[C@H]1C[C@@H](CCCCCC)OC1=O
InChIInChI=1S/C13H20O4/c1-3-4-5-6-7-10-8-11(13(16)17-10)9(2)12(14)15/h10-11H,2-8H2,1H3,(H,14,15)/t10-,11-/m1/s1
InChIKeyRHVCCGGUZCFSLF-GHMZBOCLSA-N
MW240.30 g/mol
LogP2.53
Rot. Bonds7

About 2-[(3R,5R)-5-hexyl-2-oxooxolan-3-yl]prop-2-enoic acid

2-[(3R,5R)-5-hexyl-2-oxooxolan-3-yl]prop-2-enoic acid (PubChem CID 139589830) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is 2-[(3R,5R)-5-hexyl-2-oxooxolan-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(3R,5R)-5-hexyl-2-oxooxolan-3-yl]prop-2-enoic acid
PubChem CID139589830
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name2-[(3R,5R)-5-hexyl-2-oxooxolan-3-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)[C@H]1C[C@@H](CCCCCC)OC1=O
InChIInChI=1S/C13H20O4/c1-3-4-5-6-7-10-8-11(13(16)17-10)9(2)12(14)15/h10-11H,2-8H2,1H3,(H,14,15)/t10-,11-/m1/s1
InChIKeyRHVCCGGUZCFSLF-GHMZBOCLSA-N
XLogP2.53
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[(3R,5R)-5-hexyl-2-oxooxolan-3-yl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5R)-5-hexyl-2-oxooxolan-3-yl]prop-2-enoic acid?
The IUPAC name of 2-[(3R,5R)-5-hexyl-2-oxooxolan-3-yl]prop-2-enoic acid (CID 139589830) is 2-[(3R,5R)-5-hexyl-2-oxooxolan-3-yl]prop-2-enoic acid.
What is the SMILES notation for 2-[(3R,5R)-5-hexyl-2-oxooxolan-3-yl]prop-2-enoic acid?
The canonical SMILES for 2-[(3R,5R)-5-hexyl-2-oxooxolan-3-yl]prop-2-enoic acid is C=C(C(=O)O)[C@H]1C[C@@H](CCCCCC)OC1=O.
What is the InChIKey of 2-[(3R,5R)-5-hexyl-2-oxooxolan-3-yl]prop-2-enoic acid?
The InChIKey is RHVCCGGUZCFSLF-GHMZBOCLSA-N. The full InChI is InChI=1S/C13H20O4/c1-3-4-5-6-7-10-8-11(13(16)17-10)9(2)12(14)15/h10-11H,2-8H2,1H3,(H,14,15)/t10-,11-/m1/s1.
What are the key properties of 2-[(3R,5R)-5-hexyl-2-oxooxolan-3-yl]prop-2-enoic acid?
2-[(3R,5R)-5-hexyl-2-oxooxolan-3-yl]prop-2-enoic acid has a molecular weight of 240.30 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,5R)-5-hexyl-2-oxooxolan-3-yl]prop-2-enoic acid is sourced from PubChem (CID 139589830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).