tris(7-methyloctyl) 2-acetyloxypropane-1,2,3-tricarboxylate

C35H64O8 — CID 87786193

IUPACtris(7-methyloctyl) 2-acetyloxypropane-1,2,3-tricarboxylate
SMILESCC(=O)OC(CC(=O)OCCCCCCC(C)C)(CC(=O)OCCCCCCC(C)C)C(=O)OCCCCCCC(C)C
InChIInChI=1S/C35H64O8/c1-28(2)20-14-8-11-17-23-40-32(37)26-35(43-31(7)36,34(39)42-25-19-13-10-16-22-30(5)6)27-33(38)41-24-18-12-9-15-21-29(3)4/h28-30H,8-27H2,1-7H3
InChIKeySICQQDCYBOBLGT-UHFFFAOYSA-N
MW612.89 g/mol
LogP8.52
Rot. Bonds27

About tris(7-methyloctyl) 2-acetyloxypropane-1,2,3-tricarboxylate

tris(7-methyloctyl) 2-acetyloxypropane-1,2,3-tricarboxylate (PubChem CID 87786193) has the molecular formula C35H64O8 and a molecular weight of 612.89 g/mol. Its IUPAC name is tris(7-methyloctyl) 2-acetyloxypropane-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametris(7-methyloctyl) 2-acetyloxypropane-1,2,3-tricarboxylate
PubChem CID87786193
Molecular FormulaC35H64O8
Molecular Weight612.89 g/mol
Exact Mass612.46
IUPAC Nametris(7-methyloctyl) 2-acetyloxypropane-1,2,3-tricarboxylate
SMILESCC(=O)OC(CC(=O)OCCCCCCC(C)C)(CC(=O)OCCCCCCC(C)C)C(=O)OCCCCCCC(C)C
InChIInChI=1S/C35H64O8/c1-28(2)20-14-8-11-17-23-40-32(37)26-35(43-31(7)36,34(39)42-25-19-13-10-16-22-30(5)6)27-33(38)41-24-18-12-9-15-21-29(3)4/h28-30H,8-27H2,1-7H3
InChIKeySICQQDCYBOBLGT-UHFFFAOYSA-N
XLogP8.52
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds27
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.89
LogP ≤ 58.52
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

tris(8-methylnonyl) 2-acetyloxypropane-1,2,3-tricarboxylate
CID 86064151
tris(4-methylpentyl) 2-acetyloxypropane-1,2,3-tricarboxylate
CID 6432750
tris(15-methylhexadecyl) 2-butanoyloxypropane-1,2,3-tricarboxylate
CID 121388126
bis(16-methylheptadecyl) 2,2-dihydroxybutanedioate
CID 87276617
3-acetyloxy-5-octoxy-3-octoxycarbonyl-5-oxopentanoic acid
CID 139749144
5-methylhexyl 2,2-dimethylpropanoate
CID 88620729
6-methylheptyl acetate
CID 175958030
2-hydroxy-4-(8-methylnonoxy)-2-[2-(8-methylnonoxy)-2-oxoethyl]-4-oxobutanoic acid
CID 14228650
bis(6-methylheptyl) propanedioate
CID 141192474
bis(6-methylheptyl) 2,2,3,3-tetrafluorobutanedioate
CID 174482724
10-methylundecyl 9-methyldecanoate
CID 139914472
9-methyldecyl 13-methyltetradecanoate
CID 139914399

Frequently Asked Questions

What is the IUPAC name of tris(7-methyloctyl) 2-acetyloxypropane-1,2,3-tricarboxylate?
The IUPAC name of tris(7-methyloctyl) 2-acetyloxypropane-1,2,3-tricarboxylate (CID 87786193) is tris(7-methyloctyl) 2-acetyloxypropane-1,2,3-tricarboxylate.
What is the SMILES notation for tris(7-methyloctyl) 2-acetyloxypropane-1,2,3-tricarboxylate?
The canonical SMILES for tris(7-methyloctyl) 2-acetyloxypropane-1,2,3-tricarboxylate is CC(=O)OC(CC(=O)OCCCCCCC(C)C)(CC(=O)OCCCCCCC(C)C)C(=O)OCCCCCCC(C)C.
What is the InChIKey of tris(7-methyloctyl) 2-acetyloxypropane-1,2,3-tricarboxylate?
The InChIKey is SICQQDCYBOBLGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H64O8/c1-28(2)20-14-8-11-17-23-40-32(37)26-35(43-31(7)36,34(39)42-25-19-13-10-16-22-30(5)6)27-33(38)41-24-18-12-9-15-21-29(3)4/h28-30H,8-27H2,1-7H3.
What are the key properties of tris(7-methyloctyl) 2-acetyloxypropane-1,2,3-tricarboxylate?
tris(7-methyloctyl) 2-acetyloxypropane-1,2,3-tricarboxylate has a molecular weight of 612.89 g/mol, XLogP of 8.52, 27 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tris(7-methyloctyl) 2-acetyloxypropane-1,2,3-tricarboxylate is sourced from PubChem (CID 87786193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).