1-O,3-O-diheptyl 2-O-(2-methylhexyl) 2-hydroxypropane-1,2,3-tricarboxylate

C27H50O7 — CID 155602600

IUPAC1-O,3-O-diheptyl 2-O-(2-methylhexyl) 2-hydroxypropane-1,2,3-tricarboxylate
SMILESCCCCCCCOC(=O)CC(O)(CC(=O)OCCCCCCC)C(=O)OCC(C)CCCC
InChIInChI=1S/C27H50O7/c1-5-8-11-13-15-18-32-24(28)20-27(31,26(30)34-22-23(4)17-10-7-3)21-25(29)33-19-16-14-12-9-6-2/h23,31H,5-22H2,1-4H3
InChIKeyUKXIFXWSBTYJDT-UHFFFAOYSA-N
MW486.69 g/mol
LogP5.89
Rot. Bonds22

About 1-O,3-O-diheptyl 2-O-(2-methylhexyl) 2-hydroxypropane-1,2,3-tricarboxylate

1-O,3-O-diheptyl 2-O-(2-methylhexyl) 2-hydroxypropane-1,2,3-tricarboxylate (PubChem CID 155602600) has the molecular formula C27H50O7 and a molecular weight of 486.69 g/mol. Its IUPAC name is 1-O,3-O-diheptyl 2-O-(2-methylhexyl) 2-hydroxypropane-1,2,3-tricarboxylate.

Molecular Properties

Compound Name1-O,3-O-diheptyl 2-O-(2-methylhexyl) 2-hydroxypropane-1,2,3-tricarboxylate
PubChem CID155602600
Molecular FormulaC27H50O7
Molecular Weight486.69 g/mol
Exact Mass486.36
IUPAC Name1-O,3-O-diheptyl 2-O-(2-methylhexyl) 2-hydroxypropane-1,2,3-tricarboxylate
SMILESCCCCCCCOC(=O)CC(O)(CC(=O)OCCCCCCC)C(=O)OCC(C)CCCC
InChIInChI=1S/C27H50O7/c1-5-8-11-13-15-18-32-24(28)20-27(31,26(30)34-22-23(4)17-10-7-3)21-25(29)33-19-16-14-12-9-6-2/h23,31H,5-22H2,1-4H3
InChIKeyUKXIFXWSBTYJDT-UHFFFAOYSA-N
XLogP5.89
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.69
LogP ≤ 55.89
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

triundecyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 121388150
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
[2-(carboxymethyl)-4-dodecoxy-2-hydroxy-4-oxobutanoyl]oxy-trioctylphosphanium
CID 174774210
2-(2-butoxy-2-oxoethyl)-4-decoxy-2-hydroxy-4-oxobutanoic acid
CID 150169432
2-(2-hexadecoxy-2-oxoethyl)-4-(4-hexyldecoxy)-2-hydroxy-4-oxobutanoic acid
CID 172836040
2-(2-decoxy-2-oxoethyl)-2-hydroxy-4-oxo-4-propoxybutanoic acid
CID 151183118
2-methylpentyl pentyl carbonate
CID 129191725
3-acetyloxycarbonyl-3-hydroxy-5-octoxy-5-oxopentanoic acid
CID 22395602
2-(2-hexacosoxy-2-oxoethyl)-2-hydroxybutanedioic acid
CID 175138993
2-hydroxy-2-(2-oxo-2-tetracosoxyethyl)butanedioic acid
CID 175141883

Frequently Asked Questions

What is the IUPAC name of 1-O,3-O-diheptyl 2-O-(2-methylhexyl) 2-hydroxypropane-1,2,3-tricarboxylate?
The IUPAC name of 1-O,3-O-diheptyl 2-O-(2-methylhexyl) 2-hydroxypropane-1,2,3-tricarboxylate (CID 155602600) is 1-O,3-O-diheptyl 2-O-(2-methylhexyl) 2-hydroxypropane-1,2,3-tricarboxylate.
What is the SMILES notation for 1-O,3-O-diheptyl 2-O-(2-methylhexyl) 2-hydroxypropane-1,2,3-tricarboxylate?
The canonical SMILES for 1-O,3-O-diheptyl 2-O-(2-methylhexyl) 2-hydroxypropane-1,2,3-tricarboxylate is CCCCCCCOC(=O)CC(O)(CC(=O)OCCCCCCC)C(=O)OCC(C)CCCC.
What is the InChIKey of 1-O,3-O-diheptyl 2-O-(2-methylhexyl) 2-hydroxypropane-1,2,3-tricarboxylate?
The InChIKey is UKXIFXWSBTYJDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50O7/c1-5-8-11-13-15-18-32-24(28)20-27(31,26(30)34-22-23(4)17-10-7-3)21-25(29)33-19-16-14-12-9-6-2/h23,31H,5-22H2,1-4H3.
What are the key properties of 1-O,3-O-diheptyl 2-O-(2-methylhexyl) 2-hydroxypropane-1,2,3-tricarboxylate?
1-O,3-O-diheptyl 2-O-(2-methylhexyl) 2-hydroxypropane-1,2,3-tricarboxylate has a molecular weight of 486.69 g/mol, XLogP of 5.89, 22 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O,3-O-diheptyl 2-O-(2-methylhexyl) 2-hydroxypropane-1,2,3-tricarboxylate is sourced from PubChem (CID 155602600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).