2-ethoxycarbonyl-6-hydroxy-2-propylhexanoic acid

C12H22O5 — CID 103974178

IUPAC2-ethoxycarbonyl-6-hydroxy-2-propylhexanoic acid
SMILESCCCC(CCCCO)(C(=O)O)C(=O)OCC
InChIInChI=1S/C12H22O5/c1-3-7-12(10(14)15,8-5-6-9-13)11(16)17-4-2/h13H,3-9H2,1-2H3,(H,14,15)
InChIKeyLSHUQLNAAVUUOT-UHFFFAOYSA-N
MW246.30 g/mol
LogP1.58
Rot. Bonds9

About 2-ethoxycarbonyl-6-hydroxy-2-propylhexanoic acid

2-ethoxycarbonyl-6-hydroxy-2-propylhexanoic acid (PubChem CID 103974178) has the molecular formula C12H22O5 and a molecular weight of 246.30 g/mol. Its IUPAC name is 2-ethoxycarbonyl-6-hydroxy-2-propylhexanoic acid.

Molecular Properties

Compound Name2-ethoxycarbonyl-6-hydroxy-2-propylhexanoic acid
PubChem CID103974178
Molecular FormulaC12H22O5
Molecular Weight246.30 g/mol
Exact Mass246.15
IUPAC Name2-ethoxycarbonyl-6-hydroxy-2-propylhexanoic acid
SMILESCCCC(CCCCO)(C(=O)O)C(=O)OCC
InChIInChI=1S/C12H22O5/c1-3-7-12(10(14)15,8-5-6-9-13)11(16)17-4-2/h13H,3-9H2,1-2H3,(H,14,15)
InChIKeyLSHUQLNAAVUUOT-UHFFFAOYSA-N
XLogP1.58
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-ethoxycarbonyl-6-hydroxy-2-propylhexanoic 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-ethoxycarbonyl-6-hydroxy-2-propylhexanoic acid?
The IUPAC name of 2-ethoxycarbonyl-6-hydroxy-2-propylhexanoic acid (CID 103974178) is 2-ethoxycarbonyl-6-hydroxy-2-propylhexanoic acid.
What is the SMILES notation for 2-ethoxycarbonyl-6-hydroxy-2-propylhexanoic acid?
The canonical SMILES for 2-ethoxycarbonyl-6-hydroxy-2-propylhexanoic acid is CCCC(CCCCO)(C(=O)O)C(=O)OCC.
What is the InChIKey of 2-ethoxycarbonyl-6-hydroxy-2-propylhexanoic acid?
The InChIKey is LSHUQLNAAVUUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O5/c1-3-7-12(10(14)15,8-5-6-9-13)11(16)17-4-2/h13H,3-9H2,1-2H3,(H,14,15).
What are the key properties of 2-ethoxycarbonyl-6-hydroxy-2-propylhexanoic acid?
2-ethoxycarbonyl-6-hydroxy-2-propylhexanoic acid has a molecular weight of 246.30 g/mol, XLogP of 1.58, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbonyl-6-hydroxy-2-propylhexanoic acid is sourced from PubChem (CID 103974178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).