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

C18H32O7 — CID 6507

IUPACtributyl 2-hydroxypropane-1,2,3-tricarboxylate
SMILESCCCCOC(=O)CC(O)(CC(=O)OCCCC)C(=O)OCCCC
InChIInChI=1S/C18H32O7/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/h22H,4-14H2,1-3H3
InChIKeyZFOZVQLOBQUTQQ-UHFFFAOYSA-N
MW360.45 g/mol
LogP2.53
Rot. Bonds14

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

tributyl 2-hydroxypropane-1,2,3-tricarboxylate (PubChem CID 6507) has the molecular formula C18H32O7 and a molecular weight of 360.45 g/mol. Its IUPAC name is tributyl 2-hydroxypropane-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametributyl 2-hydroxypropane-1,2,3-tricarboxylate
PubChem CID6507
Molecular FormulaC18H32O7
Molecular Weight360.45 g/mol
Exact Mass360.21
IUPAC Nametributyl 2-hydroxypropane-1,2,3-tricarboxylate
SMILESCCCCOC(=O)CC(O)(CC(=O)OCCCC)C(=O)OCCCC
InChIInChI=1S/C18H32O7/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/h22H,4-14H2,1-3H3
InChIKeyZFOZVQLOBQUTQQ-UHFFFAOYSA-N
XLogP2.53
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Acetyl Tributyl Citrate
CID 6505
Triethyl Citrate
CID 6506
Acetyl Triethyl Citrate
CID 6504
Trimethyl citrate
CID 74112
Butyryl trihexyl citrate
CID 133914
Tristearyl Citrate
CID 24493
Diethyl Citrate
CID 15384083
Triethylhexyl Citrate
CID 95243
Citric acid, 1-stearyl ester
CID 11612014
Monostearyl citrate
CID 16204528
Trihexyl acetylcitrate
CID 90617
Dilauryl Citrate
CID 117573

Frequently Asked Questions

What is the IUPAC name of tributyl 2-hydroxypropane-1,2,3-tricarboxylate?
The IUPAC name of tributyl 2-hydroxypropane-1,2,3-tricarboxylate (CID 6507) is tributyl 2-hydroxypropane-1,2,3-tricarboxylate.
What is the SMILES notation for tributyl 2-hydroxypropane-1,2,3-tricarboxylate?
The canonical SMILES for tributyl 2-hydroxypropane-1,2,3-tricarboxylate is CCCCOC(=O)CC(O)(CC(=O)OCCCC)C(=O)OCCCC.
What is the InChIKey of tributyl 2-hydroxypropane-1,2,3-tricarboxylate?
The InChIKey is ZFOZVQLOBQUTQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O7/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/h22H,4-14H2,1-3H3.
What are the key properties of tributyl 2-hydroxypropane-1,2,3-tricarboxylate?
tributyl 2-hydroxypropane-1,2,3-tricarboxylate has a molecular weight of 360.45 g/mol, XLogP of 2.53, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl 2-hydroxypropane-1,2,3-tricarboxylate is sourced from PubChem (CID 6507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).