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

C28H50O8 — CID 87290635

IUPAC1-O-butanoyl 2-O,3-O-dihexyl 2-hexoxypropane-1,2,3-tricarboxylate
SMILESCCCCCCOC(=O)CC(CC(=O)OC(=O)CCC)(OCCCCCC)C(=O)OCCCCCC
InChIInChI=1S/C28H50O8/c1-5-9-12-15-19-33-25(30)22-28(35-21-17-14-11-7-3,23-26(31)36-24(29)18-8-4)27(32)34-20-16-13-10-6-2/h5-23H2,1-4H3
InChIKeySABAAPFRAHACKB-UHFFFAOYSA-N
MW514.70 g/mol
LogP6.22
Rot. Bonds23

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

1-O-butanoyl 2-O,3-O-dihexyl 2-hexoxypropane-1,2,3-tricarboxylate (PubChem CID 87290635) has the molecular formula C28H50O8 and a molecular weight of 514.70 g/mol. Its IUPAC name is 1-O-butanoyl 2-O,3-O-dihexyl 2-hexoxypropane-1,2,3-tricarboxylate.

Molecular Properties

Compound Name1-O-butanoyl 2-O,3-O-dihexyl 2-hexoxypropane-1,2,3-tricarboxylate
PubChem CID87290635
Molecular FormulaC28H50O8
Molecular Weight514.70 g/mol
Exact Mass514.35
IUPAC Name1-O-butanoyl 2-O,3-O-dihexyl 2-hexoxypropane-1,2,3-tricarboxylate
SMILESCCCCCCOC(=O)CC(CC(=O)OC(=O)CCC)(OCCCCCC)C(=O)OCCCCCC
InChIInChI=1S/C28H50O8/c1-5-9-12-15-19-33-25(30)22-28(35-21-17-14-11-7-3,23-26(31)36-24(29)18-8-4)27(32)34-20-16-13-10-6-2/h5-23H2,1-4H3
InChIKeySABAAPFRAHACKB-UHFFFAOYSA-N
XLogP6.22
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.70
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-O,2-O-dibutyl 3-O-hexanoyl 2-butoxypropane-1,2,3-tricarboxylate
CID 175117051
1-O-butyl 2-O,3-O-dihexyl 2-hexoxypropane-1,2,3-tricarboxylate
CID 175220930
tributyl 2-pentoxypropane-1,2,3-tricarboxylate
CID 87499895
1-O,2-O-dibutyl 3-O-(2-hydroxyacetyl) 2-butoxypropane-1,2,3-tricarboxylate
CID 174395446
2-(3,5-dibutoxy-3-butoxycarbonyl-5-oxopentanoyl)oxyacetic acid
CID 175460349
tripentyl 2-pentanoyloxypropane-1,2,3-tricarboxylate
CID 174662362
pentadecyl butanoate
CID 560582
2-(2-hexanoyloxy-2-oxoethyl)-2-hydroxy-4-oxo-4-undecoxybutanoic acid
CID 121388050
1-O-butyl 2-O,3-O-dimethyl 2-butoxypropane-1,2,3-tricarboxylate
CID 152523827
docosanoyl docosanoate;tricosyl icosanoate
CID 175591446
tris(15-methylhexadecyl) 2-butanoyloxypropane-1,2,3-tricarboxylate
CID 121388126
butane;dodecyl butanoate
CID 91569021

Frequently Asked Questions

What is the IUPAC name of 1-O-butanoyl 2-O,3-O-dihexyl 2-hexoxypropane-1,2,3-tricarboxylate?
The IUPAC name of 1-O-butanoyl 2-O,3-O-dihexyl 2-hexoxypropane-1,2,3-tricarboxylate (CID 87290635) is 1-O-butanoyl 2-O,3-O-dihexyl 2-hexoxypropane-1,2,3-tricarboxylate.
What is the SMILES notation for 1-O-butanoyl 2-O,3-O-dihexyl 2-hexoxypropane-1,2,3-tricarboxylate?
The canonical SMILES for 1-O-butanoyl 2-O,3-O-dihexyl 2-hexoxypropane-1,2,3-tricarboxylate is CCCCCCOC(=O)CC(CC(=O)OC(=O)CCC)(OCCCCCC)C(=O)OCCCCCC.
What is the InChIKey of 1-O-butanoyl 2-O,3-O-dihexyl 2-hexoxypropane-1,2,3-tricarboxylate?
The InChIKey is SABAAPFRAHACKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50O8/c1-5-9-12-15-19-33-25(30)22-28(35-21-17-14-11-7-3,23-26(31)36-24(29)18-8-4)27(32)34-20-16-13-10-6-2/h5-23H2,1-4H3.
What are the key properties of 1-O-butanoyl 2-O,3-O-dihexyl 2-hexoxypropane-1,2,3-tricarboxylate?
1-O-butanoyl 2-O,3-O-dihexyl 2-hexoxypropane-1,2,3-tricarboxylate has a molecular weight of 514.70 g/mol, XLogP of 6.22, 23 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butanoyl 2-O,3-O-dihexyl 2-hexoxypropane-1,2,3-tricarboxylate is sourced from PubChem (CID 87290635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).