tris(octadec-9-enyl) propane-1,2,3-tricarboxylate

C60H110O6 — CID 57200988

IUPACtris(octadec-9-enyl) propane-1,2,3-tricarboxylate
SMILESCCCCCCCCC=CCCCCCCCCOC(=O)CC(CC(=O)OCCCCCCCCC=CCCCCCCCC)C(=O)OCCCCCCCCC=CCCCCCCCC
InChIInChI=1S/C60H110O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-64-58(61)55-57(60(63)66-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)56-59(62)65-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,57H,4-24,31-56H2,1-3H3
InChIKeyJVRBXMJCRTXOHA-UHFFFAOYSA-N
MW927.53 g/mol
LogP19.12
Rot. Bonds53

About tris(octadec-9-enyl) propane-1,2,3-tricarboxylate

tris(octadec-9-enyl) propane-1,2,3-tricarboxylate (PubChem CID 57200988) has the molecular formula C60H110O6 and a molecular weight of 927.53 g/mol. Its IUPAC name is tris(octadec-9-enyl) propane-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametris(octadec-9-enyl) propane-1,2,3-tricarboxylate
PubChem CID57200988
Molecular FormulaC60H110O6
Molecular Weight927.53 g/mol
Exact Mass926.83
IUPAC Nametris(octadec-9-enyl) propane-1,2,3-tricarboxylate
SMILESCCCCCCCCC=CCCCCCCCCOC(=O)CC(CC(=O)OCCCCCCCCC=CCCCCCCCC)C(=O)OCCCCCCCCC=CCCCCCCCC
InChIInChI=1S/C60H110O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-64-58(61)55-57(60(63)66-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)56-59(62)65-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,57H,4-24,31-56H2,1-3H3
InChIKeyJVRBXMJCRTXOHA-UHFFFAOYSA-N
XLogP19.12
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds53
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500927.53
LogP ≤ 519.12
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-O-heptadeca-8,11-dienyl 2-O-heptadec-8-enyl 1-O-pentadecyl propane-1,2,3-tricarboxylate
CID 5239431
ditridecyl 2-[(E)-icos-12-enyl]butanedioate
CID 101276991
ditridecyl 2-[(E)-icos-4-enyl]butanedioate
CID 101276983
ditridecyl 2-[(E)-henicos-9-enyl]butanedioate
CID 101277027
didodecyl 2-[(E)-icos-9-enyl]butanedioate
CID 101276969
didodecyl 2-[(E)-henicos-14-enyl]butanedioate
CID 101277012
ditridecyl 2-[(E)-henicos-15-enyl]butanedioate
CID 101277033
bis(octadec-9-enyl) 2-methylbutanedioate
CID 90756490
dodecyl (Z)-2-octyloctadec-9-enoate
CID 11192280
octyl (Z)-2-dodecyloctadec-9-enoate
CID 154635313
bis(octadec-9-enyl) 2-[1,4-bis(octadec-9-enoxy)-1,4-dioxobutan-2-yl]sulfanylbutanedioate
CID 71429152
dihexyl 2-ethylbutanedioate
CID 138539583

Frequently Asked Questions

What is the IUPAC name of tris(octadec-9-enyl) propane-1,2,3-tricarboxylate?
The IUPAC name of tris(octadec-9-enyl) propane-1,2,3-tricarboxylate (CID 57200988) is tris(octadec-9-enyl) propane-1,2,3-tricarboxylate.
What is the SMILES notation for tris(octadec-9-enyl) propane-1,2,3-tricarboxylate?
The canonical SMILES for tris(octadec-9-enyl) propane-1,2,3-tricarboxylate is CCCCCCCCC=CCCCCCCCCOC(=O)CC(CC(=O)OCCCCCCCCC=CCCCCCCCC)C(=O)OCCCCCCCCC=CCCCCCCCC.
What is the InChIKey of tris(octadec-9-enyl) propane-1,2,3-tricarboxylate?
The InChIKey is JVRBXMJCRTXOHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H110O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-64-58(61)55-57(60(63)66-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)56-59(62)65-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,57H,4-24,31-56H2,1-3H3.
What are the key properties of tris(octadec-9-enyl) propane-1,2,3-tricarboxylate?
tris(octadec-9-enyl) propane-1,2,3-tricarboxylate has a molecular weight of 927.53 g/mol, XLogP of 19.12, 53 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(octadec-9-enyl) propane-1,2,3-tricarboxylate is sourced from PubChem (CID 57200988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).