triheptyl benzene-1,2,4-tricarboxylate;trinonyl benzene-1,2,4-tricarboxylate

C66H108O12 — CID 517693

IUPACtriheptyl benzene-1,2,4-tricarboxylate;trinonyl benzene-1,2,4-tricarboxylate
SMILESCCCCCCCCCOC(=O)c1ccc(C(=O)OCCCCCCCCC)c(C(=O)OCCCCCCCCC)c1.CCCCCCCOC(=O)c1ccc(C(=O)OCCCCCCC)c(C(=O)OCCCCCCC)c1
InChIInChI=1S/C36H60O6.C30H48O6/c1-4-7-10-13-16-19-22-27-40-34(37)31-25-26-32(35(38)41-28-23-20-17-14-11-8-5-2)33(30-31)36(39)42-29-24-21-18-15-12-9-6-3;1-4-7-10-13-16-21-34-28(31)25-19-20-26(29(32)35-22-17-14-11-8-5-2)27(24-25)30(33)36-23-18-15-12-9-6-3/h25-26,30H,4-24,27-29H2,1-3H3;19-20,24H,4-18,21-23H2,1-3H3
InChIKeySJQOXFJUEFCVRX-UHFFFAOYSA-N
MW1093.58 g/mol
LogP18.48
Rot. Bonds48

About triheptyl benzene-1,2,4-tricarboxylate;trinonyl benzene-1,2,4-tricarboxylate

triheptyl benzene-1,2,4-tricarboxylate;trinonyl benzene-1,2,4-tricarboxylate (PubChem CID 517693) has the molecular formula C66H108O12 and a molecular weight of 1093.58 g/mol. Its IUPAC name is triheptyl benzene-1,2,4-tricarboxylate;trinonyl benzene-1,2,4-tricarboxylate.

Molecular Properties

Compound Nametriheptyl benzene-1,2,4-tricarboxylate;trinonyl benzene-1,2,4-tricarboxylate
PubChem CID517693
Molecular FormulaC66H108O12
Molecular Weight1093.58 g/mol
Exact Mass1092.78
IUPAC Nametriheptyl benzene-1,2,4-tricarboxylate;trinonyl benzene-1,2,4-tricarboxylate
SMILESCCCCCCCCCOC(=O)c1ccc(C(=O)OCCCCCCCCC)c(C(=O)OCCCCCCCCC)c1.CCCCCCCOC(=O)c1ccc(C(=O)OCCCCCCC)c(C(=O)OCCCCCCC)c1
InChIInChI=1S/C36H60O6.C30H48O6/c1-4-7-10-13-16-19-22-27-40-34(37)31-25-26-32(35(38)41-28-23-20-17-14-11-8-5-2)33(30-31)36(39)42-29-24-21-18-15-12-9-6-3;1-4-7-10-13-16-21-34-28(31)25-19-20-26(29(32)35-22-17-14-11-8-5-2)27(24-25)30(33)36-23-18-15-12-9-6-3/h25-26,30H,4-24,27-29H2,1-3H3;19-20,24H,4-18,21-23H2,1-3H3
InChIKeySJQOXFJUEFCVRX-UHFFFAOYSA-N
XLogP18.48
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds48
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001093.58
LogP ≤ 518.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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

tritetradecyl benzene-1,2,4-tricarboxylate
CID 69497477
trioctyl benzene-1,2,4-tricarboxylate
CID 174762560
2-O-butyl 1-O,4-O-dihexyl benzene-1,2,4-tricarboxylate
CID 175702840
2,5-bis(tetradecoxycarbonyl)benzoic acid
CID 175357283
4-decoxycarbonylphthalic acid
CID 22757980
4-decoxycarbonylbenzene-1,3-dicarboxylic acid
CID 22598132
4-hexoxycarbonylbenzene-1,3-dicarboxylate
CID 71442317
tris(9-methyldecyl) benzene-1,2,4-tricarboxylate
CID 90907067
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-butoxycarbonyl-3-(2-butoxycarbonyl-5-carboxybenzoyl)oxycarbonylbenzoic acid
CID 19380076
4-O-benzyl 1-O,2-O-dibutyl benzene-1,2,4-tricarboxylate
CID 69232058

Frequently Asked Questions

What is the IUPAC name of triheptyl benzene-1,2,4-tricarboxylate;trinonyl benzene-1,2,4-tricarboxylate?
The IUPAC name of triheptyl benzene-1,2,4-tricarboxylate;trinonyl benzene-1,2,4-tricarboxylate (CID 517693) is triheptyl benzene-1,2,4-tricarboxylate;trinonyl benzene-1,2,4-tricarboxylate.
What is the SMILES notation for triheptyl benzene-1,2,4-tricarboxylate;trinonyl benzene-1,2,4-tricarboxylate?
The canonical SMILES for triheptyl benzene-1,2,4-tricarboxylate;trinonyl benzene-1,2,4-tricarboxylate is CCCCCCCCCOC(=O)c1ccc(C(=O)OCCCCCCCCC)c(C(=O)OCCCCCCCCC)c1.CCCCCCCOC(=O)c1ccc(C(=O)OCCCCCCC)c(C(=O)OCCCCCCC)c1.
What is the InChIKey of triheptyl benzene-1,2,4-tricarboxylate;trinonyl benzene-1,2,4-tricarboxylate?
The InChIKey is SJQOXFJUEFCVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H60O6.C30H48O6/c1-4-7-10-13-16-19-22-27-40-34(37)31-25-26-32(35(38)41-28-23-20-17-14-11-8-5-2)33(30-31)36(39)42-29-24-21-18-15-12-9-6-3;1-4-7-10-13-16-21-34-28(31)25-19-20-26(29(32)35-22-17-14-11-8-5-2)27(24-25)30(33)36-23-18-15-12-9-6-3/h25-26,30H,4-24,27-29H2,1-3H3;19-20,24H,4-18,21-23H2,1-3H3.
What are the key properties of triheptyl benzene-1,2,4-tricarboxylate;trinonyl benzene-1,2,4-tricarboxylate?
triheptyl benzene-1,2,4-tricarboxylate;trinonyl benzene-1,2,4-tricarboxylate has a molecular weight of 1093.58 g/mol, XLogP of 18.48, 48 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for triheptyl benzene-1,2,4-tricarboxylate;trinonyl benzene-1,2,4-tricarboxylate is sourced from PubChem (CID 517693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).