[1-[2,2-dimethyl-3-[9-[(E)-octadec-9-enoyl]oxyheptadecanoyloxy]propoxy]-1-oxoheptadecan-9-yl] (E)-octadec-9-enoate

C75H140O8 — CID 101104544

IUPAC[1-[2,2-dimethyl-3-[9-[(E)-octadec-9-enoyl]oxyheptadecanoyloxy]propoxy]-1-oxoheptadecan-9-yl] (E)-octadec-9-enoate
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC(=O)OCC(C)(C)COC(=O)CCCCCCCC(CCCCCCCC)OC(=O)CCCCCCC/C=C/CCCCCCCC
InChIInChI=1S/C75H140O8/c1-7-11-15-19-23-25-27-29-31-33-35-37-39-47-57-65-73(78)82-69(59-51-43-21-17-13-9-3)61-53-45-41-49-55-63-71(76)80-67-75(5,6)68-81-72(77)64-56-50-42-46-54-62-70(60-52-44-22-18-14-10-4)83-74(79)66-58-48-40-38-36-34-32-30-28-26-24-20-16-12-8-2/h29-32,69-70H,7-28,33-68H2,1-6H3/b31-29+,32-30+
InChIKeyRWQQDOFNUVJGIP-JWTBXLROSA-N
MW1169.94 g/mol
LogP23.96
Rot. Bonds66

About [1-[2,2-dimethyl-3-[9-[(E)-octadec-9-enoyl]oxyheptadecanoyloxy]propoxy]-1-oxoheptadecan-9-yl] (E)-octadec-9-enoate

[1-[2,2-dimethyl-3-[9-[(E)-octadec-9-enoyl]oxyheptadecanoyloxy]propoxy]-1-oxoheptadecan-9-yl] (E)-octadec-9-enoate (PubChem CID 101104544) has the molecular formula C75H140O8 and a molecular weight of 1169.94 g/mol. Its IUPAC name is [1-[2,2-dimethyl-3-[9-[(E)-octadec-9-enoyl]oxyheptadecanoyloxy]propoxy]-1-oxoheptadecan-9-yl] (E)-octadec-9-enoate.

Molecular Properties

Compound Name[1-[2,2-dimethyl-3-[9-[(E)-octadec-9-enoyl]oxyheptadecanoyloxy]propoxy]-1-oxoheptadecan-9-yl] (E)-octadec-9-enoate
PubChem CID101104544
Molecular FormulaC75H140O8
Molecular Weight1169.94 g/mol
Exact Mass1169.05
IUPAC Name[1-[2,2-dimethyl-3-[9-[(E)-octadec-9-enoyl]oxyheptadecanoyloxy]propoxy]-1-oxoheptadecan-9-yl] (E)-octadec-9-enoate
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC(=O)OCC(C)(C)COC(=O)CCCCCCCC(CCCCCCCC)OC(=O)CCCCCCC/C=C/CCCCCCCC
InChIInChI=1S/C75H140O8/c1-7-11-15-19-23-25-27-29-31-33-35-37-39-47-57-65-73(78)82-69(59-51-43-21-17-13-9-3)61-53-45-41-49-55-63-71(76)80-67-75(5,6)68-81-72(77)64-56-50-42-46-54-62-70(60-52-44-22-18-14-10-4)83-74(79)66-58-48-40-38-36-34-32-30-28-26-24-20-16-12-8-2/h29-32,69-70H,7-28,33-68H2,1-6H3/b31-29+,32-30+
InChIKeyRWQQDOFNUVJGIP-JWTBXLROSA-N
XLogP23.96
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds66
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001169.94
LogP ≤ 523.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

Analyze [1-[2,2-dimethyl-3-[9-[(E)-octadec-9-enoyl]oxyheptadecanoyloxy]propoxy]-1-oxoheptadecan-9-yl] (E)-octadec-9-enoate with MolForge

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Related Compounds

icosan-9-yl (Z)-docos-13-enoate
CID 25125275
ethyl 12-octadec-9-enoyloxyoctadecanoate
CID 91498205
[1-[5-[9-[(Z)-octadec-9-enoyl]oxyheptadecanoyloxy]pentoxy]-1-oxoheptadecan-9-yl] (Z)-octadec-9-enoate
CID 101104447
1-O-[(Z)-non-2-enyl] 9-O-tridecan-7-yl nonanedioate
CID 157416257
1-O-[2,2-bis(9-dodecanoyloxyoctadecanoyloxymethyl)-3-(9-undecanoyloxyoctadecanoyloxy)propyl] 12-O-[3-(9-dodecanoyloxyoctadecanoyloxy)-2,2-bis(9-dodecanoyloxyoctadecanoyloxymethyl)propyl] dodecanedioate
CID 166582147
ethane;[(7Z,26Z)-tritriaconta-7,26-dien-17-yl] pentanoate
CID 171792492
(Z)-9-heptanoyloxyhexacos-15-enoic acid
CID 138304803
6-[(Z)-tetracos-15-enoyl]oxyheptadecanoic acid
CID 134754662
6-[(Z)-tetracos-15-enoyl]oxypentadecanoic acid
CID 134768019
13-[(E)-hexadec-9-enoyl]oxyoctadecanoic acid
CID 171042638
8-[(Z)-docos-13-enoyl]oxyicosanoic acid
CID 134784254
17-[(Z)-octadec-9-enoyl]oxytetracosanoic acid
CID 134759185

Frequently Asked Questions

What is the IUPAC name of [1-[2,2-dimethyl-3-[9-[(E)-octadec-9-enoyl]oxyheptadecanoyloxy]propoxy]-1-oxoheptadecan-9-yl] (E)-octadec-9-enoate?
The IUPAC name of [1-[2,2-dimethyl-3-[9-[(E)-octadec-9-enoyl]oxyheptadecanoyloxy]propoxy]-1-oxoheptadecan-9-yl] (E)-octadec-9-enoate (CID 101104544) is [1-[2,2-dimethyl-3-[9-[(E)-octadec-9-enoyl]oxyheptadecanoyloxy]propoxy]-1-oxoheptadecan-9-yl] (E)-octadec-9-enoate.
What is the SMILES notation for [1-[2,2-dimethyl-3-[9-[(E)-octadec-9-enoyl]oxyheptadecanoyloxy]propoxy]-1-oxoheptadecan-9-yl] (E)-octadec-9-enoate?
The canonical SMILES for [1-[2,2-dimethyl-3-[9-[(E)-octadec-9-enoyl]oxyheptadecanoyloxy]propoxy]-1-oxoheptadecan-9-yl] (E)-octadec-9-enoate is CCCCCCCC/C=C/CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC(=O)OCC(C)(C)COC(=O)CCCCCCCC(CCCCCCCC)OC(=O)CCCCCCC/C=C/CCCCCCCC.
What is the InChIKey of [1-[2,2-dimethyl-3-[9-[(E)-octadec-9-enoyl]oxyheptadecanoyloxy]propoxy]-1-oxoheptadecan-9-yl] (E)-octadec-9-enoate?
The InChIKey is RWQQDOFNUVJGIP-JWTBXLROSA-N. The full InChI is InChI=1S/C75H140O8/c1-7-11-15-19-23-25-27-29-31-33-35-37-39-47-57-65-73(78)82-69(59-51-43-21-17-13-9-3)61-53-45-41-49-55-63-71(76)80-67-75(5,6)68-81-72(77)64-56-50-42-46-54-62-70(60-52-44-22-18-14-10-4)83-74(79)66-58-48-40-38-36-34-32-30-28-26-24-20-16-12-8-2/h29-32,69-70H,7-28,33-68H2,1-6H3/b31-29+,32-30+.
What are the key properties of [1-[2,2-dimethyl-3-[9-[(E)-octadec-9-enoyl]oxyheptadecanoyloxy]propoxy]-1-oxoheptadecan-9-yl] (E)-octadec-9-enoate?
[1-[2,2-dimethyl-3-[9-[(E)-octadec-9-enoyl]oxyheptadecanoyloxy]propoxy]-1-oxoheptadecan-9-yl] (E)-octadec-9-enoate has a molecular weight of 1169.94 g/mol, XLogP of 23.96, 66 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2,2-dimethyl-3-[9-[(E)-octadec-9-enoyl]oxyheptadecanoyloxy]propoxy]-1-oxoheptadecan-9-yl] (E)-octadec-9-enoate is sourced from PubChem (CID 101104544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).