1-O-butyl 2-O,3-O-dihexyl 2-hexoxypropane-1,2,3-tricarboxylate

C28H52O7 — CID 175220930

IUPAC1-O-butyl 2-O,3-O-dihexyl 2-hexoxypropane-1,2,3-tricarboxylate
SMILESCCCCCCOC(=O)CC(CC(=O)OCCCC)(OCCCCCC)C(=O)OCCCCCC
InChIInChI=1S/C28H52O7/c1-5-9-13-16-20-33-26(30)24-28(35-22-18-15-11-7-3,23-25(29)32-19-12-8-4)27(31)34-21-17-14-10-6-2/h5-24H2,1-4H3
InChIKeyRBGZFVAFMHGRAZ-UHFFFAOYSA-N
MW500.72 g/mol
LogP6.69
Rot. Bonds24

About 1-O-butyl 2-O,3-O-dihexyl 2-hexoxypropane-1,2,3-tricarboxylate

1-O-butyl 2-O,3-O-dihexyl 2-hexoxypropane-1,2,3-tricarboxylate (PubChem CID 175220930) has the molecular formula C28H52O7 and a molecular weight of 500.72 g/mol. Its IUPAC name is 1-O-butyl 2-O,3-O-dihexyl 2-hexoxypropane-1,2,3-tricarboxylate.

Molecular Properties

Compound Name1-O-butyl 2-O,3-O-dihexyl 2-hexoxypropane-1,2,3-tricarboxylate
PubChem CID175220930
Molecular FormulaC28H52O7
Molecular Weight500.72 g/mol
Exact Mass500.37
IUPAC Name1-O-butyl 2-O,3-O-dihexyl 2-hexoxypropane-1,2,3-tricarboxylate
SMILESCCCCCCOC(=O)CC(CC(=O)OCCCC)(OCCCCCC)C(=O)OCCCCCC
InChIInChI=1S/C28H52O7/c1-5-9-13-16-20-33-26(30)24-28(35-22-18-15-11-7-3,23-25(29)32-19-12-8-4)27(31)34-21-17-14-10-6-2/h5-24H2,1-4H3
InChIKeyRBGZFVAFMHGRAZ-UHFFFAOYSA-N
XLogP6.69
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.72
LogP ≤ 56.69
H-Bond Donors ≤ 50
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

tributyl 2-pentoxypropane-1,2,3-tricarboxylate
CID 87499895
1-O-butanoyl 2-O,3-O-dihexyl 2-hexoxypropane-1,2,3-tricarboxylate
CID 87290635
1-O,2-O-dibutyl 3-O-hexanoyl 2-butoxypropane-1,2,3-tricarboxylate
CID 175117051
2-(3,5-dibutoxy-3-butoxycarbonyl-5-oxopentanoyl)oxyacetic acid
CID 175460349
1-O,2-O-dibutyl 3-O-(2-hydroxyacetyl) 2-butoxypropane-1,2,3-tricarboxylate
CID 174395446
1-O-butyl 2-O,3-O-dimethyl 2-butoxypropane-1,2,3-tricarboxylate
CID 152523827
2-O-butyl 1-O,3-O-diheptyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 126563397
tripentyl 2-pentanoyloxypropane-1,2,3-tricarboxylate
CID 174662362
triundecyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 121388150
3-acetyloxy-5-octoxy-3-octoxycarbonyl-5-oxopentanoic acid
CID 139749144
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

Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 2-O,3-O-dihexyl 2-hexoxypropane-1,2,3-tricarboxylate?
The IUPAC name of 1-O-butyl 2-O,3-O-dihexyl 2-hexoxypropane-1,2,3-tricarboxylate (CID 175220930) is 1-O-butyl 2-O,3-O-dihexyl 2-hexoxypropane-1,2,3-tricarboxylate.
What is the SMILES notation for 1-O-butyl 2-O,3-O-dihexyl 2-hexoxypropane-1,2,3-tricarboxylate?
The canonical SMILES for 1-O-butyl 2-O,3-O-dihexyl 2-hexoxypropane-1,2,3-tricarboxylate is CCCCCCOC(=O)CC(CC(=O)OCCCC)(OCCCCCC)C(=O)OCCCCCC.
What is the InChIKey of 1-O-butyl 2-O,3-O-dihexyl 2-hexoxypropane-1,2,3-tricarboxylate?
The InChIKey is RBGZFVAFMHGRAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H52O7/c1-5-9-13-16-20-33-26(30)24-28(35-22-18-15-11-7-3,23-25(29)32-19-12-8-4)27(31)34-21-17-14-10-6-2/h5-24H2,1-4H3.
What are the key properties of 1-O-butyl 2-O,3-O-dihexyl 2-hexoxypropane-1,2,3-tricarboxylate?
1-O-butyl 2-O,3-O-dihexyl 2-hexoxypropane-1,2,3-tricarboxylate has a molecular weight of 500.72 g/mol, XLogP of 6.69, 24 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 2-O,3-O-dihexyl 2-hexoxypropane-1,2,3-tricarboxylate is sourced from PubChem (CID 175220930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).