1,1-diethoxyethane;tributyl 2-hydroxypropane-1,2,3-tricarboxylate

C24H46O9 — CID 22290016

IUPAC1,1-diethoxyethane;tributyl 2-hydroxypropane-1,2,3-tricarboxylate
SMILESCCCCOC(=O)CC(O)(CC(=O)OCCCC)C(=O)OCCCC.CCOC(C)OCC
InChIInChI=1S/C18H32O7.C6H14O2/c1-4-7-10-23-15(19)13-18(22,17(21)25-12-9-6-3)14-16(20)24-11-8-5-2;1-4-7-6(3)8-5-2/h22H,4-14H2,1-3H3;6H,4-5H2,1-3H3
InChIKeyUMJZVRWPWGWLNJ-UHFFFAOYSA-N
MW478.62 g/mol
LogP3.93
Rot. Bonds18

About 1,1-diethoxyethane;tributyl 2-hydroxypropane-1,2,3-tricarboxylate

1,1-diethoxyethane;tributyl 2-hydroxypropane-1,2,3-tricarboxylate (PubChem CID 22290016) has the molecular formula C24H46O9 and a molecular weight of 478.62 g/mol. Its IUPAC name is 1,1-diethoxyethane;tributyl 2-hydroxypropane-1,2,3-tricarboxylate.

Molecular Properties

Compound Name1,1-diethoxyethane;tributyl 2-hydroxypropane-1,2,3-tricarboxylate
PubChem CID22290016
Molecular FormulaC24H46O9
Molecular Weight478.62 g/mol
Exact Mass478.31
IUPAC Name1,1-diethoxyethane;tributyl 2-hydroxypropane-1,2,3-tricarboxylate
SMILESCCCCOC(=O)CC(O)(CC(=O)OCCCC)C(=O)OCCCC.CCOC(C)OCC
InChIInChI=1S/C18H32O7.C6H14O2/c1-4-7-10-23-15(19)13-18(22,17(21)25-12-9-6-3)14-16(20)24-11-8-5-2;1-4-7-6(3)8-5-2/h22H,4-14H2,1-3H3;6H,4-5H2,1-3H3
InChIKeyUMJZVRWPWGWLNJ-UHFFFAOYSA-N
XLogP3.93
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.62
LogP ≤ 53.93
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-diethoxyethane;tributyl 2-hydroxypropane-1,2,3-tricarboxylate?
The IUPAC name of 1,1-diethoxyethane;tributyl 2-hydroxypropane-1,2,3-tricarboxylate (CID 22290016) is 1,1-diethoxyethane;tributyl 2-hydroxypropane-1,2,3-tricarboxylate.
What is the SMILES notation for 1,1-diethoxyethane;tributyl 2-hydroxypropane-1,2,3-tricarboxylate?
The canonical SMILES for 1,1-diethoxyethane;tributyl 2-hydroxypropane-1,2,3-tricarboxylate is CCCCOC(=O)CC(O)(CC(=O)OCCCC)C(=O)OCCCC.CCOC(C)OCC.
What is the InChIKey of 1,1-diethoxyethane;tributyl 2-hydroxypropane-1,2,3-tricarboxylate?
The InChIKey is UMJZVRWPWGWLNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O7.C6H14O2/c1-4-7-10-23-15(19)13-18(22,17(21)25-12-9-6-3)14-16(20)24-11-8-5-2;1-4-7-6(3)8-5-2/h22H,4-14H2,1-3H3;6H,4-5H2,1-3H3.
What are the key properties of 1,1-diethoxyethane;tributyl 2-hydroxypropane-1,2,3-tricarboxylate?
1,1-diethoxyethane;tributyl 2-hydroxypropane-1,2,3-tricarboxylate has a molecular weight of 478.62 g/mol, XLogP of 3.93, 18 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethoxyethane;tributyl 2-hydroxypropane-1,2,3-tricarboxylate is sourced from PubChem (CID 22290016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).