tributyl 2-(2-phenylacetyl)oxypropane-1,2,3-tricarboxylate

C26H38O8 — CID 175186210

IUPACtributyl 2-(2-phenylacetyl)oxypropane-1,2,3-tricarboxylate
SMILESCCCCOC(=O)CC(CC(=O)OCCCC)(OC(=O)Cc1ccccc1)C(=O)OCCCC
InChIInChI=1S/C26H38O8/c1-4-7-15-31-23(28)19-26(25(30)33-17-9-6-3,20-24(29)32-16-8-5-2)34-22(27)18-21-13-11-10-12-14-21/h10-14H,4-9,15-20H2,1-3H3
InChIKeyFTSSDJABXXHJON-UHFFFAOYSA-N
MW478.58 g/mol
LogP4.32
Rot. Bonds17

About tributyl 2-(2-phenylacetyl)oxypropane-1,2,3-tricarboxylate

tributyl 2-(2-phenylacetyl)oxypropane-1,2,3-tricarboxylate (PubChem CID 175186210) has the molecular formula C26H38O8 and a molecular weight of 478.58 g/mol. Its IUPAC name is tributyl 2-(2-phenylacetyl)oxypropane-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametributyl 2-(2-phenylacetyl)oxypropane-1,2,3-tricarboxylate
PubChem CID175186210
Molecular FormulaC26H38O8
Molecular Weight478.58 g/mol
Exact Mass478.26
IUPAC Nametributyl 2-(2-phenylacetyl)oxypropane-1,2,3-tricarboxylate
SMILESCCCCOC(=O)CC(CC(=O)OCCCC)(OC(=O)Cc1ccccc1)C(=O)OCCCC
InChIInChI=1S/C26H38O8/c1-4-7-15-31-23(28)19-26(25(30)33-17-9-6-3,20-24(29)32-16-8-5-2)34-22(27)18-21-13-11-10-12-14-21/h10-14H,4-9,15-20H2,1-3H3
InChIKeyFTSSDJABXXHJON-UHFFFAOYSA-N
XLogP4.32
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.58
LogP ≤ 54.32
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'}

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Related Compounds

triethyl 2-(2-phenylacetyl)oxypropane-1,2,3-tricarboxylate
CID 175186027
tripentyl 2-pentanoyloxypropane-1,2,3-tricarboxylate
CID 174662362
octyl 2-phenylacetate;oxophosphanium
CID 160645862
3-acetyloxy-5-octoxy-3-octoxycarbonyl-5-oxopentanoic acid
CID 139749144
tributyl 2-pentoxypropane-1,2,3-tricarboxylate
CID 87499895
2-butoxycarbonyl-2-hydrazinyl-4-oxo-4-phenylmethoxybutanoic acid
CID 174375535
benzyl propanoate;butyl propanoate
CID 19966788
decyl 2-(4-phenylphenyl)acetate
CID 121280824
2-methylundecan-2-yl 2-phenylacetate
CID 139889073
butyl 2-benzyl-2-butylhexanoate
CID 57035745
2-(3,5-dibutoxy-3-butoxycarbonyl-5-oxopentanoyl)oxyacetic acid
CID 175460349
butyl 2-(3-phenoxyphenyl)acetate
CID 22123808

Frequently Asked Questions

What is the IUPAC name of tributyl 2-(2-phenylacetyl)oxypropane-1,2,3-tricarboxylate?
The IUPAC name of tributyl 2-(2-phenylacetyl)oxypropane-1,2,3-tricarboxylate (CID 175186210) is tributyl 2-(2-phenylacetyl)oxypropane-1,2,3-tricarboxylate.
What is the SMILES notation for tributyl 2-(2-phenylacetyl)oxypropane-1,2,3-tricarboxylate?
The canonical SMILES for tributyl 2-(2-phenylacetyl)oxypropane-1,2,3-tricarboxylate is CCCCOC(=O)CC(CC(=O)OCCCC)(OC(=O)Cc1ccccc1)C(=O)OCCCC.
What is the InChIKey of tributyl 2-(2-phenylacetyl)oxypropane-1,2,3-tricarboxylate?
The InChIKey is FTSSDJABXXHJON-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O8/c1-4-7-15-31-23(28)19-26(25(30)33-17-9-6-3,20-24(29)32-16-8-5-2)34-22(27)18-21-13-11-10-12-14-21/h10-14H,4-9,15-20H2,1-3H3.
What are the key properties of tributyl 2-(2-phenylacetyl)oxypropane-1,2,3-tricarboxylate?
tributyl 2-(2-phenylacetyl)oxypropane-1,2,3-tricarboxylate has a molecular weight of 478.58 g/mol, XLogP of 4.32, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl 2-(2-phenylacetyl)oxypropane-1,2,3-tricarboxylate is sourced from PubChem (CID 175186210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).