trihexyl 2-butoxypropane-1,2,3-tricarboxylate

C28H52O7 — CID 23728886

IUPACtrihexyl 2-butoxypropane-1,2,3-tricarboxylate
SMILESCCCCCCOC(=O)CC(CC(=O)OCCCCCC)(OCCCC)C(=O)OCCCCCC
InChIInChI=1S/C28H52O7/c1-5-9-13-16-19-32-25(29)23-28(35-22-12-8-4,27(31)34-21-18-15-11-7-3)24-26(30)33-20-17-14-10-6-2/h5-24H2,1-4H3
InChIKeyZYEMIQXKFBAOPN-UHFFFAOYSA-N
MW500.72 g/mol
LogP6.69
Rot. Bonds24

About trihexyl 2-butoxypropane-1,2,3-tricarboxylate

trihexyl 2-butoxypropane-1,2,3-tricarboxylate (PubChem CID 23728886) has the molecular formula C28H52O7 and a molecular weight of 500.72 g/mol. Its IUPAC name is trihexyl 2-butoxypropane-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametrihexyl 2-butoxypropane-1,2,3-tricarboxylate
PubChem CID23728886
Molecular FormulaC28H52O7
Molecular Weight500.72 g/mol
Exact Mass500.37
IUPAC Nametrihexyl 2-butoxypropane-1,2,3-tricarboxylate
SMILESCCCCCCOC(=O)CC(CC(=O)OCCCCCC)(OCCCC)C(=O)OCCCCCC
InChIInChI=1S/C28H52O7/c1-5-9-13-16-19-32-25(29)23-28(35-22-12-8-4,27(31)34-21-18-15-11-7-3)24-26(30)33-20-17-14-10-6-2/h5-24H2,1-4H3
InChIKeyZYEMIQXKFBAOPN-UHFFFAOYSA-N
XLogP6.69
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.72
LogP ≤ 56.69
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of trihexyl 2-butoxypropane-1,2,3-tricarboxylate?
The IUPAC name of trihexyl 2-butoxypropane-1,2,3-tricarboxylate (CID 23728886) is trihexyl 2-butoxypropane-1,2,3-tricarboxylate.
What is the SMILES notation for trihexyl 2-butoxypropane-1,2,3-tricarboxylate?
The canonical SMILES for trihexyl 2-butoxypropane-1,2,3-tricarboxylate is CCCCCCOC(=O)CC(CC(=O)OCCCCCC)(OCCCC)C(=O)OCCCCCC.
What is the InChIKey of trihexyl 2-butoxypropane-1,2,3-tricarboxylate?
The InChIKey is ZYEMIQXKFBAOPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H52O7/c1-5-9-13-16-19-32-25(29)23-28(35-22-12-8-4,27(31)34-21-18-15-11-7-3)24-26(30)33-20-17-14-10-6-2/h5-24H2,1-4H3.
What are the key properties of trihexyl 2-butoxypropane-1,2,3-tricarboxylate?
trihexyl 2-butoxypropane-1,2,3-tricarboxylate has a molecular weight of 500.72 g/mol, XLogP of 6.69, 24 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trihexyl 2-butoxypropane-1,2,3-tricarboxylate is sourced from PubChem (CID 23728886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).