3-[3-(2-acetyloxycarbonyloxypropanoyloxy)-3-ethyl-2-methylpentanoyl]oxy-3-ethyl-2-methylpentanoic acid

C22H36O10 — CID 155171258

IUPAC3-[3-(2-acetyloxycarbonyloxypropanoyloxy)-3-ethyl-2-methylpentanoyl]oxy-3-ethyl-2-methylpentanoic acid
SMILESCCC(CC)(OC(=O)C(C)C(CC)(CC)OC(=O)C(C)OC(=O)OC(C)=O)C(C)C(=O)O
InChIInChI=1S/C22H36O10/c1-9-21(10-2,13(5)17(24)25)31-18(26)14(6)22(11-3,12-4)32-19(27)15(7)29-20(28)30-16(8)23/h13-15H,9-12H2,1-8H3,(H,24,25)
InChIKeyGIFKWNTYRVVMHS-UHFFFAOYSA-N
MW460.52 g/mol
LogP3.64
Rot. Bonds12

About 3-[3-(2-acetyloxycarbonyloxypropanoyloxy)-3-ethyl-2-methylpentanoyl]oxy-3-ethyl-2-methylpentanoic acid

3-[3-(2-acetyloxycarbonyloxypropanoyloxy)-3-ethyl-2-methylpentanoyl]oxy-3-ethyl-2-methylpentanoic acid (PubChem CID 155171258) has the molecular formula C22H36O10 and a molecular weight of 460.52 g/mol. Its IUPAC name is 3-[3-(2-acetyloxycarbonyloxypropanoyloxy)-3-ethyl-2-methylpentanoyl]oxy-3-ethyl-2-methylpentanoic acid.

Molecular Properties

Compound Name3-[3-(2-acetyloxycarbonyloxypropanoyloxy)-3-ethyl-2-methylpentanoyl]oxy-3-ethyl-2-methylpentanoic acid
PubChem CID155171258
Molecular FormulaC22H36O10
Molecular Weight460.52 g/mol
Exact Mass460.23
IUPAC Name3-[3-(2-acetyloxycarbonyloxypropanoyloxy)-3-ethyl-2-methylpentanoyl]oxy-3-ethyl-2-methylpentanoic acid
SMILESCCC(CC)(OC(=O)C(C)C(CC)(CC)OC(=O)C(C)OC(=O)OC(C)=O)C(C)C(=O)O
InChIInChI=1S/C22H36O10/c1-9-21(10-2,13(5)17(24)25)31-18(26)14(6)22(11-3,12-4)32-19(27)15(7)29-20(28)30-16(8)23/h13-15H,9-12H2,1-8H3,(H,24,25)
InChIKeyGIFKWNTYRVVMHS-UHFFFAOYSA-N
XLogP3.64
TPSA142.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.52
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-acetyloxycarbonyloxypropanoyloxy)-3-ethyl-2-methylpentanoyl]oxy-3-ethyl-2-methylpentanoic acid?
The IUPAC name of 3-[3-(2-acetyloxycarbonyloxypropanoyloxy)-3-ethyl-2-methylpentanoyl]oxy-3-ethyl-2-methylpentanoic acid (CID 155171258) is 3-[3-(2-acetyloxycarbonyloxypropanoyloxy)-3-ethyl-2-methylpentanoyl]oxy-3-ethyl-2-methylpentanoic acid.
What is the SMILES notation for 3-[3-(2-acetyloxycarbonyloxypropanoyloxy)-3-ethyl-2-methylpentanoyl]oxy-3-ethyl-2-methylpentanoic acid?
The canonical SMILES for 3-[3-(2-acetyloxycarbonyloxypropanoyloxy)-3-ethyl-2-methylpentanoyl]oxy-3-ethyl-2-methylpentanoic acid is CCC(CC)(OC(=O)C(C)C(CC)(CC)OC(=O)C(C)OC(=O)OC(C)=O)C(C)C(=O)O.
What is the InChIKey of 3-[3-(2-acetyloxycarbonyloxypropanoyloxy)-3-ethyl-2-methylpentanoyl]oxy-3-ethyl-2-methylpentanoic acid?
The InChIKey is GIFKWNTYRVVMHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O10/c1-9-21(10-2,13(5)17(24)25)31-18(26)14(6)22(11-3,12-4)32-19(27)15(7)29-20(28)30-16(8)23/h13-15H,9-12H2,1-8H3,(H,24,25).
What are the key properties of 3-[3-(2-acetyloxycarbonyloxypropanoyloxy)-3-ethyl-2-methylpentanoyl]oxy-3-ethyl-2-methylpentanoic acid?
3-[3-(2-acetyloxycarbonyloxypropanoyloxy)-3-ethyl-2-methylpentanoyl]oxy-3-ethyl-2-methylpentanoic acid has a molecular weight of 460.52 g/mol, XLogP of 3.64, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-acetyloxycarbonyloxypropanoyloxy)-3-ethyl-2-methylpentanoyl]oxy-3-ethyl-2-methylpentanoic acid is sourced from PubChem (CID 155171258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).