1-O,3-O-diheptyl 2-O-(2-hydroxypropyl) butane-1,2,3-tricarboxylate

C24H44O7 — CID 101278999

IUPAC1-O,3-O-diheptyl 2-O-(2-hydroxypropyl) butane-1,2,3-tricarboxylate
SMILESCCCCCCCOC(=O)CC(C(=O)OCC(C)O)C(C)C(=O)OCCCCCCC
InChIInChI=1S/C24H44O7/c1-5-7-9-11-13-15-29-22(26)17-21(24(28)31-18-19(3)25)20(4)23(27)30-16-14-12-10-8-6-2/h19-21,25H,5-18H2,1-4H3
InChIKeyOVVZRBRUAALCFI-UHFFFAOYSA-N
MW444.61 g/mol
LogP4.58
Rot. Bonds19

About 1-O,3-O-diheptyl 2-O-(2-hydroxypropyl) butane-1,2,3-tricarboxylate

1-O,3-O-diheptyl 2-O-(2-hydroxypropyl) butane-1,2,3-tricarboxylate (PubChem CID 101278999) has the molecular formula C24H44O7 and a molecular weight of 444.61 g/mol. Its IUPAC name is 1-O,3-O-diheptyl 2-O-(2-hydroxypropyl) butane-1,2,3-tricarboxylate.

Molecular Properties

Compound Name1-O,3-O-diheptyl 2-O-(2-hydroxypropyl) butane-1,2,3-tricarboxylate
PubChem CID101278999
Molecular FormulaC24H44O7
Molecular Weight444.61 g/mol
Exact Mass444.31
IUPAC Name1-O,3-O-diheptyl 2-O-(2-hydroxypropyl) butane-1,2,3-tricarboxylate
SMILESCCCCCCCOC(=O)CC(C(=O)OCC(C)O)C(C)C(=O)OCCCCCCC
InChIInChI=1S/C24H44O7/c1-5-7-9-11-13-15-29-22(26)17-21(24(28)31-18-19(3)25)20(4)23(27)30-16-14-12-10-8-6-2/h19-21,25H,5-18H2,1-4H3
InChIKeyOVVZRBRUAALCFI-UHFFFAOYSA-N
XLogP4.58
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.61
LogP ≤ 54.58
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

1-O,3-O-diheptyl 2-O-(2-hydroxybutyl) butane-1,2,3-tricarboxylate
CID 101279023
3-O-(3-hydroxybutyl) 1-O,2-O-dipentyl butane-1,2,3-tricarboxylate
CID 101279037
1-O,3-O-diheptyl 2-O-(4-hydroxybutyl) butane-1,2,3-tricarboxylate
CID 101279047
3-O-heptyl 2-O-hexyl 4-O-octyl 1-O-pentyl butane-1,2,3,4-tetracarboxylate
CID 21014875
dodecyl 3-hydroxybutanoate
CID 18955122
1-O-hexyl 4-O-pentyl 2-(2-hydroxypropyl)-3-methylbutanedioate;methane
CID 159653513
4-O-decyl 1-O-octyl (2R)-2-methylbutanedioate
CID 170657215
nonyl 4-hydroxy-3-methylpentanoate
CID 19013949
1-methoxypropan-2-ol;octyl hexadecanoate
CID 88643286
decyl 3-hydroxybutanoate;2-methylbutan-2-ol
CID 91428720
1-O,3-O-dibutyl 2-O-[2-(2-hydroxyethoxy)ethyl] butane-1,2,3-tricarboxylate
CID 101278972
octadecyl 2-hydroxypropanoate;zinc
CID 174699116

Frequently Asked Questions

What is the IUPAC name of 1-O,3-O-diheptyl 2-O-(2-hydroxypropyl) butane-1,2,3-tricarboxylate?
The IUPAC name of 1-O,3-O-diheptyl 2-O-(2-hydroxypropyl) butane-1,2,3-tricarboxylate (CID 101278999) is 1-O,3-O-diheptyl 2-O-(2-hydroxypropyl) butane-1,2,3-tricarboxylate.
What is the SMILES notation for 1-O,3-O-diheptyl 2-O-(2-hydroxypropyl) butane-1,2,3-tricarboxylate?
The canonical SMILES for 1-O,3-O-diheptyl 2-O-(2-hydroxypropyl) butane-1,2,3-tricarboxylate is CCCCCCCOC(=O)CC(C(=O)OCC(C)O)C(C)C(=O)OCCCCCCC.
What is the InChIKey of 1-O,3-O-diheptyl 2-O-(2-hydroxypropyl) butane-1,2,3-tricarboxylate?
The InChIKey is OVVZRBRUAALCFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44O7/c1-5-7-9-11-13-15-29-22(26)17-21(24(28)31-18-19(3)25)20(4)23(27)30-16-14-12-10-8-6-2/h19-21,25H,5-18H2,1-4H3.
What are the key properties of 1-O,3-O-diheptyl 2-O-(2-hydroxypropyl) butane-1,2,3-tricarboxylate?
1-O,3-O-diheptyl 2-O-(2-hydroxypropyl) butane-1,2,3-tricarboxylate has a molecular weight of 444.61 g/mol, XLogP of 4.58, 19 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-hydroxypropyl) butane-1,2,3-tricarboxylate is sourced from PubChem (CID 101278999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).