tributyl 2-hydroxy-4-oxobut-3-ene-1,2,3-tricarboxylate

C19H30O8 — CID 141165688

IUPACtributyl 2-hydroxy-4-oxobut-3-ene-1,2,3-tricarboxylate
SMILESCCCCOC(=O)CC(O)(C(=O)OCCCC)C(=C=O)C(=O)OCCCC
InChIInChI=1S/C19H30O8/c1-4-7-10-25-16(21)13-19(24,18(23)27-12-9-6-3)15(14-20)17(22)26-11-8-5-2/h24H,4-13H2,1-3H3
InChIKeyBUESMCGRVJJACX-UHFFFAOYSA-N
MW386.44 g/mol
LogP1.90
Rot. Bonds14

About tributyl 2-hydroxy-4-oxobut-3-ene-1,2,3-tricarboxylate

tributyl 2-hydroxy-4-oxobut-3-ene-1,2,3-tricarboxylate (PubChem CID 141165688) has the molecular formula C19H30O8 and a molecular weight of 386.44 g/mol. Its IUPAC name is tributyl 2-hydroxy-4-oxobut-3-ene-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametributyl 2-hydroxy-4-oxobut-3-ene-1,2,3-tricarboxylate
PubChem CID141165688
Molecular FormulaC19H30O8
Molecular Weight386.44 g/mol
Exact Mass386.19
IUPAC Nametributyl 2-hydroxy-4-oxobut-3-ene-1,2,3-tricarboxylate
SMILESCCCCOC(=O)CC(O)(C(=O)OCCCC)C(=C=O)C(=O)OCCCC
InChIInChI=1S/C19H30O8/c1-4-7-10-25-16(21)13-19(24,18(23)27-12-9-6-3)15(14-20)17(22)26-11-8-5-2/h24H,4-13H2,1-3H3
InChIKeyBUESMCGRVJJACX-UHFFFAOYSA-N
XLogP1.90
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 51.90
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'}, {'alert_name': 'ketene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tributyl 2-hydroxypropane-1,2,3-tricarboxylate;hydrate
CID 141282319
2-O-butyl 1-O,3-O-diheptyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 126563397
butyl 3-hydroxy-3-methylbutanoate
CID 54482919
butyl 3,3-dihydroxybutanoate
CID 166790981
triundecyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 121388150
butyl 2-butanoyl-2-hydroxy-4-oxoheptanoate
CID 87455397
1-O-acetyl 2-O,3-O-dibutyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 18410541
tributyl 2-pentoxypropane-1,2,3-tricarboxylate
CID 87499895
azete;tributyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 174577355
butyl 3,3-dibutylheptanoate
CID 87595371
butyl 3-amino-2-hydroxy-2-methylpropanoate
CID 66172031
tributyl 2-hydroxy-4-oxopentane-1,2,3-tricarboxylate
CID 10222764

Frequently Asked Questions

What is the IUPAC name of tributyl 2-hydroxy-4-oxobut-3-ene-1,2,3-tricarboxylate?
The IUPAC name of tributyl 2-hydroxy-4-oxobut-3-ene-1,2,3-tricarboxylate (CID 141165688) is tributyl 2-hydroxy-4-oxobut-3-ene-1,2,3-tricarboxylate.
What is the SMILES notation for tributyl 2-hydroxy-4-oxobut-3-ene-1,2,3-tricarboxylate?
The canonical SMILES for tributyl 2-hydroxy-4-oxobut-3-ene-1,2,3-tricarboxylate is CCCCOC(=O)CC(O)(C(=O)OCCCC)C(=C=O)C(=O)OCCCC.
What is the InChIKey of tributyl 2-hydroxy-4-oxobut-3-ene-1,2,3-tricarboxylate?
The InChIKey is BUESMCGRVJJACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O8/c1-4-7-10-25-16(21)13-19(24,18(23)27-12-9-6-3)15(14-20)17(22)26-11-8-5-2/h24H,4-13H2,1-3H3.
What are the key properties of tributyl 2-hydroxy-4-oxobut-3-ene-1,2,3-tricarboxylate?
tributyl 2-hydroxy-4-oxobut-3-ene-1,2,3-tricarboxylate has a molecular weight of 386.44 g/mol, XLogP of 1.90, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl 2-hydroxy-4-oxobut-3-ene-1,2,3-tricarboxylate is sourced from PubChem (CID 141165688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).