1-O,3-O-dibutyl 2-O-[2-(2-hydroxyethoxy)ethyl] butane-1,2,3-tricarboxylate

C19H34O8 — CID 101278972

IUPAC1-O,3-O-dibutyl 2-O-[2-(2-hydroxyethoxy)ethyl] butane-1,2,3-tricarboxylate
SMILESCCCCOC(=O)CC(C(=O)OCCOCCO)C(C)C(=O)OCCCC
InChIInChI=1S/C19H34O8/c1-4-6-9-25-17(21)14-16(15(3)18(22)26-10-7-5-2)19(23)27-13-12-24-11-8-20/h15-16,20H,4-14H2,1-3H3
InChIKeyXEXYOHKNYALPSB-UHFFFAOYSA-N
MW390.47 g/mol
LogP1.87
Rot. Bonds16

About 1-O,3-O-dibutyl 2-O-[2-(2-hydroxyethoxy)ethyl] butane-1,2,3-tricarboxylate

1-O,3-O-dibutyl 2-O-[2-(2-hydroxyethoxy)ethyl] butane-1,2,3-tricarboxylate (PubChem CID 101278972) has the molecular formula C19H34O8 and a molecular weight of 390.47 g/mol. Its IUPAC name is 1-O,3-O-dibutyl 2-O-[2-(2-hydroxyethoxy)ethyl] butane-1,2,3-tricarboxylate.

Molecular Properties

Compound Name1-O,3-O-dibutyl 2-O-[2-(2-hydroxyethoxy)ethyl] butane-1,2,3-tricarboxylate
PubChem CID101278972
Molecular FormulaC19H34O8
Molecular Weight390.47 g/mol
Exact Mass390.23
IUPAC Name1-O,3-O-dibutyl 2-O-[2-(2-hydroxyethoxy)ethyl] butane-1,2,3-tricarboxylate
SMILESCCCCOC(=O)CC(C(=O)OCCOCCO)C(C)C(=O)OCCCC
InChIInChI=1S/C19H34O8/c1-4-6-9-25-17(21)14-16(15(3)18(22)26-10-7-5-2)19(23)27-13-12-24-11-8-20/h15-16,20H,4-14H2,1-3H3
InChIKeyXEXYOHKNYALPSB-UHFFFAOYSA-N
XLogP1.87
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 51.87
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

1-O,3-O-diheptyl 2-O-(4-hydroxybutyl) butane-1,2,3-tricarboxylate
CID 101279047
2-(2-hydroxyethoxy)ethyl 3-decylpentadecanoate
CID 87784440
2-(2-hydroxyethoxy)ethyl 3-octyltridecanoate
CID 87784526
butyl propanoate;2-(2-hydroxyethoxy)ethanol
CID 157321164
3-O-(3-hydroxybutyl) 1-O,2-O-dipentyl butane-1,2,3-tricarboxylate
CID 101279037
1-O,3-O-diheptyl 2-O-(2-hydroxypropyl) butane-1,2,3-tricarboxylate
CID 101278999
3-O-heptyl 2-O-hexyl 4-O-octyl 1-O-pentyl butane-1,2,3,4-tetracarboxylate
CID 21014875
1-O,3-O-diheptyl 2-O-(2-hydroxybutyl) butane-1,2,3-tricarboxylate
CID 101279023
2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl nonanoate
CID 139594206
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl nonanoate
CID 139595493
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl decanoate
CID 139595421
butyl octadecanoate;2-(2-hydroxyethoxy)ethanol
CID 23498291

Frequently Asked Questions

What is the IUPAC name of 1-O,3-O-dibutyl 2-O-[2-(2-hydroxyethoxy)ethyl] butane-1,2,3-tricarboxylate?
The IUPAC name of 1-O,3-O-dibutyl 2-O-[2-(2-hydroxyethoxy)ethyl] butane-1,2,3-tricarboxylate (CID 101278972) is 1-O,3-O-dibutyl 2-O-[2-(2-hydroxyethoxy)ethyl] butane-1,2,3-tricarboxylate.
What is the SMILES notation for 1-O,3-O-dibutyl 2-O-[2-(2-hydroxyethoxy)ethyl] butane-1,2,3-tricarboxylate?
The canonical SMILES for 1-O,3-O-dibutyl 2-O-[2-(2-hydroxyethoxy)ethyl] butane-1,2,3-tricarboxylate is CCCCOC(=O)CC(C(=O)OCCOCCO)C(C)C(=O)OCCCC.
What is the InChIKey of 1-O,3-O-dibutyl 2-O-[2-(2-hydroxyethoxy)ethyl] butane-1,2,3-tricarboxylate?
The InChIKey is XEXYOHKNYALPSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O8/c1-4-6-9-25-17(21)14-16(15(3)18(22)26-10-7-5-2)19(23)27-13-12-24-11-8-20/h15-16,20H,4-14H2,1-3H3.
What are the key properties of 1-O,3-O-dibutyl 2-O-[2-(2-hydroxyethoxy)ethyl] butane-1,2,3-tricarboxylate?
1-O,3-O-dibutyl 2-O-[2-(2-hydroxyethoxy)ethyl] butane-1,2,3-tricarboxylate has a molecular weight of 390.47 g/mol, XLogP of 1.87, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O,3-O-dibutyl 2-O-[2-(2-hydroxyethoxy)ethyl] butane-1,2,3-tricarboxylate is sourced from PubChem (CID 101278972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).