triheptyl benzene-1,3,5-tricarboxylate

C30H48O6 — CID 139819124

IUPACtriheptyl benzene-1,3,5-tricarboxylate
SMILESCCCCCCCOC(=O)c1cc(C(=O)OCCCCCCC)cc(C(=O)OCCCCCCC)c1
InChIInChI=1S/C30H48O6/c1-4-7-10-13-16-19-34-28(31)25-22-26(29(32)35-20-17-14-11-8-5-2)24-27(23-25)30(33)36-21-18-15-12-9-6-3/h22-24H,4-21H2,1-3H3
InChIKeyZLGHBJRBMXMXIK-UHFFFAOYSA-N
MW504.71 g/mol
LogP8.07
Rot. Bonds21

About triheptyl benzene-1,3,5-tricarboxylate

triheptyl benzene-1,3,5-tricarboxylate (PubChem CID 139819124) has the molecular formula C30H48O6 and a molecular weight of 504.71 g/mol. Its IUPAC name is triheptyl benzene-1,3,5-tricarboxylate.

Molecular Properties

Compound Nametriheptyl benzene-1,3,5-tricarboxylate
PubChem CID139819124
Molecular FormulaC30H48O6
Molecular Weight504.71 g/mol
Exact Mass504.35
IUPAC Nametriheptyl benzene-1,3,5-tricarboxylate
SMILESCCCCCCCOC(=O)c1cc(C(=O)OCCCCCCC)cc(C(=O)OCCCCCCC)c1
InChIInChI=1S/C30H48O6/c1-4-7-10-13-16-19-34-28(31)25-22-26(29(32)35-20-17-14-11-8-5-2)24-27(23-25)30(33)36-21-18-15-12-9-6-3/h22-24H,4-21H2,1-3H3
InChIKeyZLGHBJRBMXMXIK-UHFFFAOYSA-N
XLogP8.07
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.71
LogP ≤ 58.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

trihexadecyl benzene-1,3,5-tricarboxylate
CID 130473305
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
decyl 3,5-diaminobenzoate
CID 22501528
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
dioctyl pyridine-3,5-dicarboxylate
CID 102176297
nonacosyl 3,4,5-trihydroxybenzoate
CID 155658410
didecyl 1-methylpyridin-1-ium-3,5-dicarboxylate
CID 13473433
3-O-octyl 1-O-propyl benzene-1,3-dicarboxylate
CID 91734111
3-O-decyl 1-O-ethyl benzene-1,3-dicarboxylate
CID 525144
hexadecyl 3,5-dibutyl-4-hydroxybenzoate
CID 70821873
3-O-(2-methoxyethyl) 1-O-octyl benzene-1,3-dicarboxylate
CID 91693919

Frequently Asked Questions

What is the IUPAC name of triheptyl benzene-1,3,5-tricarboxylate?
The IUPAC name of triheptyl benzene-1,3,5-tricarboxylate (CID 139819124) is triheptyl benzene-1,3,5-tricarboxylate.
What is the SMILES notation for triheptyl benzene-1,3,5-tricarboxylate?
The canonical SMILES for triheptyl benzene-1,3,5-tricarboxylate is CCCCCCCOC(=O)c1cc(C(=O)OCCCCCCC)cc(C(=O)OCCCCCCC)c1.
What is the InChIKey of triheptyl benzene-1,3,5-tricarboxylate?
The InChIKey is ZLGHBJRBMXMXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48O6/c1-4-7-10-13-16-19-34-28(31)25-22-26(29(32)35-20-17-14-11-8-5-2)24-27(23-25)30(33)36-21-18-15-12-9-6-3/h22-24H,4-21H2,1-3H3.
What are the key properties of triheptyl benzene-1,3,5-tricarboxylate?
triheptyl benzene-1,3,5-tricarboxylate has a molecular weight of 504.71 g/mol, XLogP of 8.07, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for triheptyl benzene-1,3,5-tricarboxylate is sourced from PubChem (CID 139819124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).