1-O,2-O-dibutyl 3-O-(2-hydroxyacetyl) 2-butoxypropane-1,2,3-tricarboxylate

C20H34O9 — CID 174395446

IUPAC1-O,2-O-dibutyl 3-O-(2-hydroxyacetyl) 2-butoxypropane-1,2,3-tricarboxylate
SMILESCCCCOC(=O)CC(CC(=O)OC(=O)CO)(OCCCC)C(=O)OCCCC
InChIInChI=1S/C20H34O9/c1-4-7-10-26-16(22)13-20(28-12-9-6-3,19(25)27-11-8-5-2)14-17(23)29-18(24)15-21/h21H,4-15H2,1-3H3
InChIKeyWHNHSEMDPAELHS-UHFFFAOYSA-N
MW418.48 g/mol
LogP2.07
Rot. Bonds16

About 1-O,2-O-dibutyl 3-O-(2-hydroxyacetyl) 2-butoxypropane-1,2,3-tricarboxylate

1-O,2-O-dibutyl 3-O-(2-hydroxyacetyl) 2-butoxypropane-1,2,3-tricarboxylate (PubChem CID 174395446) has the molecular formula C20H34O9 and a molecular weight of 418.48 g/mol. Its IUPAC name is 1-O,2-O-dibutyl 3-O-(2-hydroxyacetyl) 2-butoxypropane-1,2,3-tricarboxylate.

Molecular Properties

Compound Name1-O,2-O-dibutyl 3-O-(2-hydroxyacetyl) 2-butoxypropane-1,2,3-tricarboxylate
PubChem CID174395446
Molecular FormulaC20H34O9
Molecular Weight418.48 g/mol
Exact Mass418.22
IUPAC Name1-O,2-O-dibutyl 3-O-(2-hydroxyacetyl) 2-butoxypropane-1,2,3-tricarboxylate
SMILESCCCCOC(=O)CC(CC(=O)OC(=O)CO)(OCCCC)C(=O)OCCCC
InChIInChI=1S/C20H34O9/c1-4-7-10-26-16(22)13-20(28-12-9-6-3,19(25)27-11-8-5-2)14-17(23)29-18(24)15-21/h21H,4-15H2,1-3H3
InChIKeyWHNHSEMDPAELHS-UHFFFAOYSA-N
XLogP2.07
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-O,2-O-dibutyl 3-O-(2-hydroxyacetyl) 2-butoxypropane-1,2,3-tricarboxylate with MolForge

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

Launch Full Analysis

Related Compounds

1-O,2-O-dibutyl 3-O-hexanoyl 2-butoxypropane-1,2,3-tricarboxylate
CID 175117051
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-butanoyl 2-O,3-O-dihexyl 2-hexoxypropane-1,2,3-tricarboxylate
CID 87290635
2-(3,5-dibutoxy-3-butoxycarbonyl-5-oxopentanoyl)oxyacetic acid
CID 175460349
1-O-butyl 2-O,3-O-dimethyl 2-butoxypropane-1,2,3-tricarboxylate
CID 152523827
tris[2-(2-butoxyethoxy)ethyl] 2-methoxypropane-1,2,3-tricarboxylate
CID 142701626
tripentyl 2-pentanoyloxypropane-1,2,3-tricarboxylate
CID 174662362
1-O-acetyl 2-O,3-O-dibutyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 18410541
magnesium;butyl 2-hydroxyacetate;hydride
CID 173215691
tributyl 2-hydroxypropane-1,2,3-tricarboxylate;hydrate
CID 141282319
tributyl 2-(2-phenylacetyl)oxypropane-1,2,3-tricarboxylate
CID 175186210

Frequently Asked Questions

What is the IUPAC name of 1-O,2-O-dibutyl 3-O-(2-hydroxyacetyl) 2-butoxypropane-1,2,3-tricarboxylate?
The IUPAC name of 1-O,2-O-dibutyl 3-O-(2-hydroxyacetyl) 2-butoxypropane-1,2,3-tricarboxylate (CID 174395446) is 1-O,2-O-dibutyl 3-O-(2-hydroxyacetyl) 2-butoxypropane-1,2,3-tricarboxylate.
What is the SMILES notation for 1-O,2-O-dibutyl 3-O-(2-hydroxyacetyl) 2-butoxypropane-1,2,3-tricarboxylate?
The canonical SMILES for 1-O,2-O-dibutyl 3-O-(2-hydroxyacetyl) 2-butoxypropane-1,2,3-tricarboxylate is CCCCOC(=O)CC(CC(=O)OC(=O)CO)(OCCCC)C(=O)OCCCC.
What is the InChIKey of 1-O,2-O-dibutyl 3-O-(2-hydroxyacetyl) 2-butoxypropane-1,2,3-tricarboxylate?
The InChIKey is WHNHSEMDPAELHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O9/c1-4-7-10-26-16(22)13-20(28-12-9-6-3,19(25)27-11-8-5-2)14-17(23)29-18(24)15-21/h21H,4-15H2,1-3H3.
What are the key properties of 1-O,2-O-dibutyl 3-O-(2-hydroxyacetyl) 2-butoxypropane-1,2,3-tricarboxylate?
1-O,2-O-dibutyl 3-O-(2-hydroxyacetyl) 2-butoxypropane-1,2,3-tricarboxylate has a molecular weight of 418.48 g/mol, XLogP of 2.07, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O,2-O-dibutyl 3-O-(2-hydroxyacetyl) 2-butoxypropane-1,2,3-tricarboxylate is sourced from PubChem (CID 174395446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).