2-ethyl-7-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-4-methoxycarbonyl-2,4,6,6-tetramethyl-7-oxoheptanoic acid

C22H36O9 — CID 20591735

IUPAC2-ethyl-7-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-4-methoxycarbonyl-2,4,6,6-tetramethyl-7-oxoheptanoic acid
SMILESC=C(C)C(=O)OCC(O)COC(=O)C(C)(C)CC(C)(CC(C)(CC)C(=O)O)C(=O)OC
InChIInChI=1S/C22H36O9/c1-9-21(6,17(25)26)13-22(7,19(28)29-8)12-20(4,5)18(27)31-11-15(23)10-30-16(24)14(2)3/h15,23H,2,9-13H2,1,3-8H3,(H,25,26)
InChIKeyAMLCVJZBZLYURA-UHFFFAOYSA-N
MW444.52 g/mol
LogP2.50
Rot. Bonds13

About 2-ethyl-7-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-4-methoxycarbonyl-2,4,6,6-tetramethyl-7-oxoheptanoic acid

2-ethyl-7-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-4-methoxycarbonyl-2,4,6,6-tetramethyl-7-oxoheptanoic acid (PubChem CID 20591735) has the molecular formula C22H36O9 and a molecular weight of 444.52 g/mol. Its IUPAC name is 2-ethyl-7-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-4-methoxycarbonyl-2,4,6,6-tetramethyl-7-oxoheptanoic acid.

Molecular Properties

Compound Name2-ethyl-7-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-4-methoxycarbonyl-2,4,6,6-tetramethyl-7-oxoheptanoic acid
PubChem CID20591735
Molecular FormulaC22H36O9
Molecular Weight444.52 g/mol
Exact Mass444.24
IUPAC Name2-ethyl-7-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-4-methoxycarbonyl-2,4,6,6-tetramethyl-7-oxoheptanoic acid
SMILESC=C(C)C(=O)OCC(O)COC(=O)C(C)(C)CC(C)(CC(C)(CC)C(=O)O)C(=O)OC
InChIInChI=1S/C22H36O9/c1-9-21(6,17(25)26)13-22(7,19(28)29-8)12-20(4,5)18(27)31-11-15(23)10-30-16(24)14(2)3/h15,23H,2,9-13H2,1,3-8H3,(H,25,26)
InChIKeyAMLCVJZBZLYURA-UHFFFAOYSA-N
XLogP2.50
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-ethyl-7-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-4-methoxycarbonyl-2,4,6,6-tetramethyl-7-oxoheptanoic 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-ethyl-7-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-4-methoxycarbonyl-2,4,6,6-tetramethyl-7-oxoheptanoic acid?
The IUPAC name of 2-ethyl-7-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-4-methoxycarbonyl-2,4,6,6-tetramethyl-7-oxoheptanoic acid (CID 20591735) is 2-ethyl-7-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-4-methoxycarbonyl-2,4,6,6-tetramethyl-7-oxoheptanoic acid.
What is the SMILES notation for 2-ethyl-7-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-4-methoxycarbonyl-2,4,6,6-tetramethyl-7-oxoheptanoic acid?
The canonical SMILES for 2-ethyl-7-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-4-methoxycarbonyl-2,4,6,6-tetramethyl-7-oxoheptanoic acid is C=C(C)C(=O)OCC(O)COC(=O)C(C)(C)CC(C)(CC(C)(CC)C(=O)O)C(=O)OC.
What is the InChIKey of 2-ethyl-7-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-4-methoxycarbonyl-2,4,6,6-tetramethyl-7-oxoheptanoic acid?
The InChIKey is AMLCVJZBZLYURA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O9/c1-9-21(6,17(25)26)13-22(7,19(28)29-8)12-20(4,5)18(27)31-11-15(23)10-30-16(24)14(2)3/h15,23H,2,9-13H2,1,3-8H3,(H,25,26).
What are the key properties of 2-ethyl-7-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-4-methoxycarbonyl-2,4,6,6-tetramethyl-7-oxoheptanoic acid?
2-ethyl-7-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-4-methoxycarbonyl-2,4,6,6-tetramethyl-7-oxoheptanoic acid has a molecular weight of 444.52 g/mol, XLogP of 2.50, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-7-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-4-methoxycarbonyl-2,4,6,6-tetramethyl-7-oxoheptanoic acid is sourced from PubChem (CID 20591735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).