triundecyl 2-hydroxypropane-1,2,3-tricarboxylate

C39H74O7 — CID 121388150

IUPACtriundecyl 2-hydroxypropane-1,2,3-tricarboxylate
SMILESCCCCCCCCCCCOC(=O)CC(O)(CC(=O)OCCCCCCCCCCC)C(=O)OCCCCCCCCCCC
InChIInChI=1S/C39H74O7/c1-4-7-10-13-16-19-22-25-28-31-44-36(40)34-39(43,38(42)46-33-30-27-24-21-18-15-12-9-6-3)35-37(41)45-32-29-26-23-20-17-14-11-8-5-2/h43H,4-35H2,1-3H3
InChIKeyPFEVXWMDQJETTM-UHFFFAOYSA-N
MW655.01 g/mol
LogP10.72
Rot. Bonds35

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

triundecyl 2-hydroxypropane-1,2,3-tricarboxylate (PubChem CID 121388150) has the molecular formula C39H74O7 and a molecular weight of 655.01 g/mol. Its IUPAC name is triundecyl 2-hydroxypropane-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametriundecyl 2-hydroxypropane-1,2,3-tricarboxylate
PubChem CID121388150
Molecular FormulaC39H74O7
Molecular Weight655.01 g/mol
Exact Mass654.54
IUPAC Nametriundecyl 2-hydroxypropane-1,2,3-tricarboxylate
SMILESCCCCCCCCCCCOC(=O)CC(O)(CC(=O)OCCCCCCCCCCC)C(=O)OCCCCCCCCCCC
InChIInChI=1S/C39H74O7/c1-4-7-10-13-16-19-22-25-28-31-44-36(40)34-39(43,38(42)46-33-30-27-24-21-18-15-12-9-6-3)35-37(41)45-32-29-26-23-20-17-14-11-8-5-2/h43H,4-35H2,1-3H3
InChIKeyPFEVXWMDQJETTM-UHFFFAOYSA-N
XLogP10.72
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds35
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.01
LogP ≤ 510.72
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

2-O-butyl 1-O,3-O-diheptyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 126563397
tris(4-tridecanoyloxybutyl) 2-hydroxypropane-1,2,3-tricarboxylate
CID 176560982
tributyl 2-hydroxypropane-1,2,3-tricarboxylate;hydrate
CID 141282319
1-O,3-O-diheptyl 2-O-(2-methylhexyl) 2-hydroxypropane-1,2,3-tricarboxylate
CID 155602600
trioctyl 1,1,2-trihydroxypropane-1,2,3-tricarboxylate
CID 87505764
2-(2-butoxy-2-oxoethyl)-4-decoxy-2-hydroxy-4-oxobutanoic acid
CID 150169432
1-O-acetyl 2-O,3-O-dibutyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 18410541
2-(2-decoxy-2-oxoethyl)-2-hydroxy-4-oxo-4-propoxybutanoic acid
CID 151183118
azete;tributyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 174577355
3-acetyloxycarbonyl-3-hydroxy-5-octoxy-5-oxopentanoic acid
CID 22395602
octyl 2-dodecyl-2-hydroxyoctadecanoate
CID 87083782
2-(2-hexacosoxy-2-oxoethyl)-2-hydroxybutanedioic acid
CID 175138993

Frequently Asked Questions

What is the IUPAC name of triundecyl 2-hydroxypropane-1,2,3-tricarboxylate?
The IUPAC name of triundecyl 2-hydroxypropane-1,2,3-tricarboxylate (CID 121388150) is triundecyl 2-hydroxypropane-1,2,3-tricarboxylate.
What is the SMILES notation for triundecyl 2-hydroxypropane-1,2,3-tricarboxylate?
The canonical SMILES for triundecyl 2-hydroxypropane-1,2,3-tricarboxylate is CCCCCCCCCCCOC(=O)CC(O)(CC(=O)OCCCCCCCCCCC)C(=O)OCCCCCCCCCCC.
What is the InChIKey of triundecyl 2-hydroxypropane-1,2,3-tricarboxylate?
The InChIKey is PFEVXWMDQJETTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H74O7/c1-4-7-10-13-16-19-22-25-28-31-44-36(40)34-39(43,38(42)46-33-30-27-24-21-18-15-12-9-6-3)35-37(41)45-32-29-26-23-20-17-14-11-8-5-2/h43H,4-35H2,1-3H3.
What are the key properties of triundecyl 2-hydroxypropane-1,2,3-tricarboxylate?
triundecyl 2-hydroxypropane-1,2,3-tricarboxylate has a molecular weight of 655.01 g/mol, XLogP of 10.72, 35 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for triundecyl 2-hydroxypropane-1,2,3-tricarboxylate is sourced from PubChem (CID 121388150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).