tridodecyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate

C50H96O6 — CID 140793344

IUPACtridodecyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
SMILESCCCCCCCCCCCCOC(=O)C(C)(C)CC(C)(CC(C)(CC)C(=O)OCCCCCCCCCCCC)C(=O)OCCCCCCCCCCCC
InChIInChI=1S/C50H96O6/c1-9-13-16-19-22-25-28-31-34-37-40-54-45(51)48(5,6)43-50(8,47(53)56-42-39-36-33-30-27-24-21-18-15-11-3)44-49(7,12-4)46(52)55-41-38-35-32-29-26-23-20-17-14-10-2/h9-44H2,1-8H3
InChIKeyVAAHLKNPIUZKJA-UHFFFAOYSA-N
MW793.31 g/mol
LogP15.61
Rot. Bonds41

About tridodecyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate

tridodecyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate (PubChem CID 140793344) has the molecular formula C50H96O6 and a molecular weight of 793.31 g/mol. Its IUPAC name is tridodecyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate.

Molecular Properties

Compound Nametridodecyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
PubChem CID140793344
Molecular FormulaC50H96O6
Molecular Weight793.31 g/mol
Exact Mass792.72
IUPAC Nametridodecyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
SMILESCCCCCCCCCCCCOC(=O)C(C)(C)CC(C)(CC(C)(CC)C(=O)OCCCCCCCCCCCC)C(=O)OCCCCCCCCCCCC
InChIInChI=1S/C50H96O6/c1-9-13-16-19-22-25-28-31-34-37-40-54-45(51)48(5,6)43-50(8,47(53)56-42-39-36-33-30-27-24-21-18-15-11-3)44-49(7,12-4)46(52)55-41-38-35-32-29-26-23-20-17-14-10-2/h9-44H2,1-8H3
InChIKeyVAAHLKNPIUZKJA-UHFFFAOYSA-N
XLogP15.61
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds41
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.31
LogP ≤ 515.61
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

5-O-[6-[4,6-bis(decoxycarbonyl)-2-(5-decoxy-2-decoxycarbonyl-2,4,4-trimethyl-5-oxopentyl)-2,4,6-trimethyloctanoyl]oxyhexyl] 1-O,3-O,7-O-tris-decyl 9-O-nonyl 1,1,3,5,7,9-hexamethylundecane-1,3,5,7,9-pentacarboxylate
CID 155784375
3-O-hexyl 1-O,5-O-bis(2-hydroxyethyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 59861880
triacontabutyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-hentriacontamethylhenhexacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-triacontacarboxylate
CID 58163422
pentadecabutyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-hexadecamethylhentriacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecacarboxylate
CID 176637682
1-O-butyl 5-O-ethyl 4-ethyl-2,2,4-trimethylpentanedioate
CID 157284410
tris[2-(dibutylamino)ethyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 134463645
tridecyl 2,2-dimethylbutanoate
CID 59651442
octadecyl 2-(hydroxymethyl)-2-methylbutanoate
CID 58709243
heptadecyl 2-ethyl-2-methyldodecanoate
CID 175595439
pentyl 2,2-dimethylbutanoate
CID 59940538
3-[2-(2-ethyl-2,4,4-trimethyl-5-octadecoxy-5-oxopentanoyl)oxyethyl-dimethylazaniumyl]propane-1-sulfonate
CID 123724541
CID 157301923
CID 157301923

Frequently Asked Questions

What is the IUPAC name of tridodecyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
The IUPAC name of tridodecyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate (CID 140793344) is tridodecyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate.
What is the SMILES notation for tridodecyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
The canonical SMILES for tridodecyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate is CCCCCCCCCCCCOC(=O)C(C)(C)CC(C)(CC(C)(CC)C(=O)OCCCCCCCCCCCC)C(=O)OCCCCCCCCCCCC.
What is the InChIKey of tridodecyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
The InChIKey is VAAHLKNPIUZKJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H96O6/c1-9-13-16-19-22-25-28-31-34-37-40-54-45(51)48(5,6)43-50(8,47(53)56-42-39-36-33-30-27-24-21-18-15-11-3)44-49(7,12-4)46(52)55-41-38-35-32-29-26-23-20-17-14-10-2/h9-44H2,1-8H3.
What are the key properties of tridodecyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
tridodecyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate has a molecular weight of 793.31 g/mol, XLogP of 15.61, 41 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tridodecyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate is sourced from PubChem (CID 140793344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).