trihexyl 2-hydroxypropane-1,2,3-tricarboxylate

C24H44O7 — CID 519281

IUPACtrihexyl 2-hydroxypropane-1,2,3-tricarboxylate
SMILESCCCCCCOC(=O)CC(O)(CC(=O)OCCCCCC)C(=O)OCCCCCC
InChIInChI=1S/C24H44O7/c1-4-7-10-13-16-29-21(25)19-24(28,23(27)31-18-15-12-9-6-3)20-22(26)30-17-14-11-8-5-2/h28H,4-20H2,1-3H3
InChIKeyAMMPRZCMKXDUNE-UHFFFAOYSA-N
MW444.61 g/mol
LogP4.87
Rot. Bonds20

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

trihexyl 2-hydroxypropane-1,2,3-tricarboxylate (PubChem CID 519281) has the molecular formula C24H44O7 and a molecular weight of 444.61 g/mol. Its IUPAC name is trihexyl 2-hydroxypropane-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametrihexyl 2-hydroxypropane-1,2,3-tricarboxylate
PubChem CID519281
Molecular FormulaC24H44O7
Molecular Weight444.61 g/mol
Exact Mass444.31
IUPAC Nametrihexyl 2-hydroxypropane-1,2,3-tricarboxylate
SMILESCCCCCCOC(=O)CC(O)(CC(=O)OCCCCCC)C(=O)OCCCCCC
InChIInChI=1S/C24H44O7/c1-4-7-10-13-16-29-21(25)19-24(28,23(27)31-18-15-12-9-6-3)20-22(26)30-17-14-11-8-5-2/h28H,4-20H2,1-3H3
InChIKeyAMMPRZCMKXDUNE-UHFFFAOYSA-N
XLogP4.87
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.61
LogP ≤ 54.87
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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Frequently Asked Questions

What is the IUPAC name of trihexyl 2-hydroxypropane-1,2,3-tricarboxylate?
The IUPAC name of trihexyl 2-hydroxypropane-1,2,3-tricarboxylate (CID 519281) is trihexyl 2-hydroxypropane-1,2,3-tricarboxylate.
What is the SMILES notation for trihexyl 2-hydroxypropane-1,2,3-tricarboxylate?
The canonical SMILES for trihexyl 2-hydroxypropane-1,2,3-tricarboxylate is CCCCCCOC(=O)CC(O)(CC(=O)OCCCCCC)C(=O)OCCCCCC.
What is the InChIKey of trihexyl 2-hydroxypropane-1,2,3-tricarboxylate?
The InChIKey is AMMPRZCMKXDUNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44O7/c1-4-7-10-13-16-29-21(25)19-24(28,23(27)31-18-15-12-9-6-3)20-22(26)30-17-14-11-8-5-2/h28H,4-20H2,1-3H3.
What are the key properties of trihexyl 2-hydroxypropane-1,2,3-tricarboxylate?
trihexyl 2-hydroxypropane-1,2,3-tricarboxylate has a molecular weight of 444.61 g/mol, XLogP of 4.87, 20 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trihexyl 2-hydroxypropane-1,2,3-tricarboxylate is sourced from PubChem (CID 519281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).