2-(3,5-dibutoxy-3-butoxycarbonyl-5-oxopentanoyl)oxyacetic acid

C20H34O9 — CID 175460349

IUPAC2-(3,5-dibutoxy-3-butoxycarbonyl-5-oxopentanoyl)oxyacetic acid
SMILESCCCCOC(=O)CC(CC(=O)OCC(=O)O)(OCCCC)C(=O)OCCCC
InChIInChI=1S/C20H34O9/c1-4-7-10-26-17(23)13-20(29-12-9-6-3,19(25)27-11-8-5-2)14-18(24)28-15-16(21)22/h4-15H2,1-3H3,(H,21,22)
InChIKeyMOYFYRGBWGBDQF-UHFFFAOYSA-N
MW418.48 g/mol
LogP2.64
Rot. Bonds17

About 2-(3,5-dibutoxy-3-butoxycarbonyl-5-oxopentanoyl)oxyacetic acid

2-(3,5-dibutoxy-3-butoxycarbonyl-5-oxopentanoyl)oxyacetic acid (PubChem CID 175460349) has the molecular formula C20H34O9 and a molecular weight of 418.48 g/mol. Its IUPAC name is 2-(3,5-dibutoxy-3-butoxycarbonyl-5-oxopentanoyl)oxyacetic acid.

Molecular Properties

Compound Name2-(3,5-dibutoxy-3-butoxycarbonyl-5-oxopentanoyl)oxyacetic acid
PubChem CID175460349
Molecular FormulaC20H34O9
Molecular Weight418.48 g/mol
Exact Mass418.22
IUPAC Name2-(3,5-dibutoxy-3-butoxycarbonyl-5-oxopentanoyl)oxyacetic acid
SMILESCCCCOC(=O)CC(CC(=O)OCC(=O)O)(OCCCC)C(=O)OCCCC
InChIInChI=1S/C20H34O9/c1-4-7-10-26-17(23)13-20(29-12-9-6-3,19(25)27-11-8-5-2)14-18(24)28-15-16(21)22/h4-15H2,1-3H3,(H,21,22)
InChIKeyMOYFYRGBWGBDQF-UHFFFAOYSA-N
XLogP2.64
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tributyl 2-pentoxypropane-1,2,3-tricarboxylate
CID 87499895
1-O-butyl 2-O,3-O-dihexyl 2-hexoxypropane-1,2,3-tricarboxylate
CID 175220930
1-O,2-O-dibutyl 3-O-(2-hydroxyacetyl) 2-butoxypropane-1,2,3-tricarboxylate
CID 174395446
1-O,2-O-dibutyl 3-O-hexanoyl 2-butoxypropane-1,2,3-tricarboxylate
CID 175117051
1-O-butyl 2-O,3-O-dimethyl 2-butoxypropane-1,2,3-tricarboxylate
CID 152523827
1-O-butanoyl 2-O,3-O-dihexyl 2-hexoxypropane-1,2,3-tricarboxylate
CID 87290635
3-acetyloxy-5-octoxy-3-octoxycarbonyl-5-oxopentanoic acid
CID 139749144
tris[2-(2-butoxyethoxy)ethyl] 2-methoxypropane-1,2,3-tricarboxylate
CID 142701626
tripentyl 2-pentanoyloxypropane-1,2,3-tricarboxylate
CID 174662362
tributyl 2-hydroxypropane-1,2,3-tricarboxylate;hydrate
CID 141282319
tributyl 2-(2-phenylacetyl)oxypropane-1,2,3-tricarboxylate
CID 175186210
butyl 3,3-dibutylheptanoate
CID 87595371

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dibutoxy-3-butoxycarbonyl-5-oxopentanoyl)oxyacetic acid?
The IUPAC name of 2-(3,5-dibutoxy-3-butoxycarbonyl-5-oxopentanoyl)oxyacetic acid (CID 175460349) is 2-(3,5-dibutoxy-3-butoxycarbonyl-5-oxopentanoyl)oxyacetic acid.
What is the SMILES notation for 2-(3,5-dibutoxy-3-butoxycarbonyl-5-oxopentanoyl)oxyacetic acid?
The canonical SMILES for 2-(3,5-dibutoxy-3-butoxycarbonyl-5-oxopentanoyl)oxyacetic acid is CCCCOC(=O)CC(CC(=O)OCC(=O)O)(OCCCC)C(=O)OCCCC.
What is the InChIKey of 2-(3,5-dibutoxy-3-butoxycarbonyl-5-oxopentanoyl)oxyacetic acid?
The InChIKey is MOYFYRGBWGBDQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O9/c1-4-7-10-26-17(23)13-20(29-12-9-6-3,19(25)27-11-8-5-2)14-18(24)28-15-16(21)22/h4-15H2,1-3H3,(H,21,22).
What are the key properties of 2-(3,5-dibutoxy-3-butoxycarbonyl-5-oxopentanoyl)oxyacetic acid?
2-(3,5-dibutoxy-3-butoxycarbonyl-5-oxopentanoyl)oxyacetic acid has a molecular weight of 418.48 g/mol, XLogP of 2.64, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dibutoxy-3-butoxycarbonyl-5-oxopentanoyl)oxyacetic acid is sourced from PubChem (CID 175460349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).