3-O-heptadeca-8,11-dienyl 2-O-heptadec-8-enyl 1-O-pentadecyl propane-1,2,3-tricarboxylate

C55H100O6 — CID 5239431

IUPAC3-O-heptadeca-8,11-dienyl 2-O-heptadec-8-enyl 1-O-pentadecyl propane-1,2,3-tricarboxylate
SMILESCCCCCC=CCC=CCCCCCCCOC(=O)CC(CC(=O)OCCCCCCCCCCCCCCC)C(=O)OCCCCCCCC=CCCCCCCCC
InChIInChI=1S/C55H100O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-60-54(57)51-52(50-53(56)59-47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)55(58)61-49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h16,19,25-28,52H,4-15,17-18,20-24,29-51H2,1-3H3
InChIKeyPKMVMKQNGRGJCD-UHFFFAOYSA-N
MW857.40 g/mol
LogP17.17
Rot. Bonds48

About 3-O-heptadeca-8,11-dienyl 2-O-heptadec-8-enyl 1-O-pentadecyl propane-1,2,3-tricarboxylate

3-O-heptadeca-8,11-dienyl 2-O-heptadec-8-enyl 1-O-pentadecyl propane-1,2,3-tricarboxylate (PubChem CID 5239431) has the molecular formula C55H100O6 and a molecular weight of 857.40 g/mol. Its IUPAC name is 3-O-heptadeca-8,11-dienyl 2-O-heptadec-8-enyl 1-O-pentadecyl propane-1,2,3-tricarboxylate.

Molecular Properties

Compound Name3-O-heptadeca-8,11-dienyl 2-O-heptadec-8-enyl 1-O-pentadecyl propane-1,2,3-tricarboxylate
PubChem CID5239431
Molecular FormulaC55H100O6
Molecular Weight857.40 g/mol
Exact Mass856.75
IUPAC Name3-O-heptadeca-8,11-dienyl 2-O-heptadec-8-enyl 1-O-pentadecyl propane-1,2,3-tricarboxylate
SMILESCCCCCC=CCC=CCCCCCCCOC(=O)CC(CC(=O)OCCCCCCCCCCCCCCC)C(=O)OCCCCCCCC=CCCCCCCCC
InChIInChI=1S/C55H100O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-60-54(57)51-52(50-53(56)59-47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)55(58)61-49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h16,19,25-28,52H,4-15,17-18,20-24,29-51H2,1-3H3
InChIKeyPKMVMKQNGRGJCD-UHFFFAOYSA-N
XLogP17.17
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds48
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.40
LogP ≤ 517.17
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

tris(octadec-9-enyl) propane-1,2,3-tricarboxylate
CID 57200988
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
hexadecyl (9Z,12Z)-octadeca-9,12-dienoate
CID 6436521
henicosyl icosa-5,8,11,14-tetraenoate
CID 174050726
[(9Z,12Z)-octadeca-9,12-dienyl] butanoate
CID 171634322
tricosyl octadeca-9,12-dienoate
CID 162927514
bis(octadeca-9,12-dienyl) hexanedioate
CID 54408649

Frequently Asked Questions

What is the IUPAC name of 3-O-heptadeca-8,11-dienyl 2-O-heptadec-8-enyl 1-O-pentadecyl propane-1,2,3-tricarboxylate?
The IUPAC name of 3-O-heptadeca-8,11-dienyl 2-O-heptadec-8-enyl 1-O-pentadecyl propane-1,2,3-tricarboxylate (CID 5239431) is 3-O-heptadeca-8,11-dienyl 2-O-heptadec-8-enyl 1-O-pentadecyl propane-1,2,3-tricarboxylate.
What is the SMILES notation for 3-O-heptadeca-8,11-dienyl 2-O-heptadec-8-enyl 1-O-pentadecyl propane-1,2,3-tricarboxylate?
The canonical SMILES for 3-O-heptadeca-8,11-dienyl 2-O-heptadec-8-enyl 1-O-pentadecyl propane-1,2,3-tricarboxylate is CCCCCC=CCC=CCCCCCCCOC(=O)CC(CC(=O)OCCCCCCCCCCCCCCC)C(=O)OCCCCCCCC=CCCCCCCCC.
What is the InChIKey of 3-O-heptadeca-8,11-dienyl 2-O-heptadec-8-enyl 1-O-pentadecyl propane-1,2,3-tricarboxylate?
The InChIKey is PKMVMKQNGRGJCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H100O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-60-54(57)51-52(50-53(56)59-47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)55(58)61-49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h16,19,25-28,52H,4-15,17-18,20-24,29-51H2,1-3H3.
What are the key properties of 3-O-heptadeca-8,11-dienyl 2-O-heptadec-8-enyl 1-O-pentadecyl propane-1,2,3-tricarboxylate?
3-O-heptadeca-8,11-dienyl 2-O-heptadec-8-enyl 1-O-pentadecyl propane-1,2,3-tricarboxylate has a molecular weight of 857.40 g/mol, XLogP of 17.17, 48 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-heptadeca-8,11-dienyl 2-O-heptadec-8-enyl 1-O-pentadecyl propane-1,2,3-tricarboxylate is sourced from PubChem (CID 5239431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).