2-O-butyl 1-O,3-O-diheptyl 2-hydroxypropane-1,2,3-tricarboxylate

C24H44O7 — CID 126563397

IUPAC2-O-butyl 1-O,3-O-diheptyl 2-hydroxypropane-1,2,3-tricarboxylate
SMILESCCCCCCCOC(=O)CC(O)(CC(=O)OCCCCCCC)C(=O)OCCCC
InChIInChI=1S/C24H44O7/c1-4-7-10-12-14-17-29-21(25)19-24(28,23(27)31-16-9-6-3)20-22(26)30-18-15-13-11-8-5-2/h28H,4-20H2,1-3H3
InChIKeyNJDGVHSIZVQKPO-UHFFFAOYSA-N
MW444.61 g/mol
LogP4.87
Rot. Bonds20

About 2-O-butyl 1-O,3-O-diheptyl 2-hydroxypropane-1,2,3-tricarboxylate

2-O-butyl 1-O,3-O-diheptyl 2-hydroxypropane-1,2,3-tricarboxylate (PubChem CID 126563397) has the molecular formula C24H44O7 and a molecular weight of 444.61 g/mol. Its IUPAC name is 2-O-butyl 1-O,3-O-diheptyl 2-hydroxypropane-1,2,3-tricarboxylate.

Molecular Properties

Compound Name2-O-butyl 1-O,3-O-diheptyl 2-hydroxypropane-1,2,3-tricarboxylate
PubChem CID126563397
Molecular FormulaC24H44O7
Molecular Weight444.61 g/mol
Exact Mass444.31
IUPAC Name2-O-butyl 1-O,3-O-diheptyl 2-hydroxypropane-1,2,3-tricarboxylate
SMILESCCCCCCCOC(=O)CC(O)(CC(=O)OCCCCCCC)C(=O)OCCCC
InChIInChI=1S/C24H44O7/c1-4-7-10-12-14-17-29-21(25)19-24(28,23(27)31-16-9-6-3)20-22(26)30-18-15-13-11-8-5-2/h28H,4-20H2,1-3H3
InChIKeyNJDGVHSIZVQKPO-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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Related Compounds

triundecyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 121388150
tributyl 2-hydroxypropane-1,2,3-tricarboxylate;hydrate
CID 141282319
tris(4-tridecanoyloxybutyl) 2-hydroxypropane-1,2,3-tricarboxylate
CID 176560982
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
azete;tributyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 174577355
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
butan-1-ol;2-hydroxypropane-1,2,3-tricarboxylic acid;octane;tributyl 2-hydroxypropane-1,2,3-tricarboxylate;dihydrate
CID 160586008
2-(2-decoxy-2-oxoethyl)-2-hydroxy-4-oxo-4-propoxybutanoic acid
CID 151183118
3-acetyloxycarbonyl-3-hydroxy-5-octoxy-5-oxopentanoic acid
CID 22395602
octyl 2-dodecyl-2-hydroxyoctadecanoate
CID 87083782

Frequently Asked Questions

What is the IUPAC name of 2-O-butyl 1-O,3-O-diheptyl 2-hydroxypropane-1,2,3-tricarboxylate?
The IUPAC name of 2-O-butyl 1-O,3-O-diheptyl 2-hydroxypropane-1,2,3-tricarboxylate (CID 126563397) is 2-O-butyl 1-O,3-O-diheptyl 2-hydroxypropane-1,2,3-tricarboxylate.
What is the SMILES notation for 2-O-butyl 1-O,3-O-diheptyl 2-hydroxypropane-1,2,3-tricarboxylate?
The canonical SMILES for 2-O-butyl 1-O,3-O-diheptyl 2-hydroxypropane-1,2,3-tricarboxylate is CCCCCCCOC(=O)CC(O)(CC(=O)OCCCCCCC)C(=O)OCCCC.
What is the InChIKey of 2-O-butyl 1-O,3-O-diheptyl 2-hydroxypropane-1,2,3-tricarboxylate?
The InChIKey is NJDGVHSIZVQKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44O7/c1-4-7-10-12-14-17-29-21(25)19-24(28,23(27)31-16-9-6-3)20-22(26)30-18-15-13-11-8-5-2/h28H,4-20H2,1-3H3.
What are the key properties of 2-O-butyl 1-O,3-O-diheptyl 2-hydroxypropane-1,2,3-tricarboxylate?
2-O-butyl 1-O,3-O-diheptyl 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 2-O-butyl 1-O,3-O-diheptyl 2-hydroxypropane-1,2,3-tricarboxylate is sourced from PubChem (CID 126563397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).