[1-[5-[9-[(Z)-octadec-9-enoyl]oxyheptadecanoyloxy]pentoxy]-1-oxoheptadecan-9-yl] (Z)-octadec-9-enoate

C75H140O8 — CID 101104447

IUPAC[1-[5-[9-[(Z)-octadec-9-enoyl]oxyheptadecanoyloxy]pentoxy]-1-oxoheptadecan-9-yl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC(=O)OCCCCCOC(=O)CCCCCCCC(CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C75H140O8/c1-5-9-13-17-21-23-25-27-29-31-33-35-37-45-56-66-74(78)82-70(60-50-41-19-15-11-7-3)62-52-43-39-47-54-64-72(76)80-68-58-49-59-69-81-73(77)65-55-48-40-44-53-63-71(61-51-42-20-16-12-8-4)83-75(79)67-57-46-38-36-34-32-30-28-26-24-22-18-14-10-6-2/h27-30,70-71H,5-26,31-69H2,1-4H3/b29-27-,30-28-
InChIKeyKGGIXAQLAMPSOK-ZUELCTOOSA-N
MW1169.94 g/mol
LogP24.10
Rot. Bonds68

About [1-[5-[9-[(Z)-octadec-9-enoyl]oxyheptadecanoyloxy]pentoxy]-1-oxoheptadecan-9-yl] (Z)-octadec-9-enoate

[1-[5-[9-[(Z)-octadec-9-enoyl]oxyheptadecanoyloxy]pentoxy]-1-oxoheptadecan-9-yl] (Z)-octadec-9-enoate (PubChem CID 101104447) has the molecular formula C75H140O8 and a molecular weight of 1169.94 g/mol. Its IUPAC name is [1-[5-[9-[(Z)-octadec-9-enoyl]oxyheptadecanoyloxy]pentoxy]-1-oxoheptadecan-9-yl] (Z)-octadec-9-enoate.

Molecular Properties

Compound Name[1-[5-[9-[(Z)-octadec-9-enoyl]oxyheptadecanoyloxy]pentoxy]-1-oxoheptadecan-9-yl] (Z)-octadec-9-enoate
PubChem CID101104447
Molecular FormulaC75H140O8
Molecular Weight1169.94 g/mol
Exact Mass1169.05
IUPAC Name[1-[5-[9-[(Z)-octadec-9-enoyl]oxyheptadecanoyloxy]pentoxy]-1-oxoheptadecan-9-yl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC(=O)OCCCCCOC(=O)CCCCCCCC(CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C75H140O8/c1-5-9-13-17-21-23-25-27-29-31-33-35-37-45-56-66-74(78)82-70(60-50-41-19-15-11-7-3)62-52-43-39-47-54-64-72(76)80-68-58-49-59-69-81-73(77)65-55-48-40-44-53-63-71(61-51-42-20-16-12-8-4)83-75(79)67-57-46-38-36-34-32-30-28-26-24-22-18-14-10-6-2/h27-30,70-71H,5-26,31-69H2,1-4H3/b29-27-,30-28-
InChIKeyKGGIXAQLAMPSOK-ZUELCTOOSA-N
XLogP24.10
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds68
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001169.94
LogP ≤ 524.10
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'}

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Related Compounds

12-(10-dodecanoyloxyoctadecanoyloxy)dodecyl 9-dodecanoyloxyoctadecanoate
CID 166582240
icosan-9-yl (Z)-docos-13-enoate
CID 25125275
hexadecyl octanoate;icosan-9-yl hexadecanoate
CID 175770529
ethyl 12-octadec-9-enoyloxyoctadecanoate
CID 91498205
10-[10,13-di(hexanoyloxy)octadecanoyloxy]decyl 9,12-di(hexanoyloxy)octadecanoate
CID 166582221
1-O-[(Z)-non-2-enyl] 9-O-tridecan-7-yl nonanedioate
CID 157416257
2-[2-[2-[2-[9-[(E)-octadec-9-enoyl]oxyoctadecanoyloxy]ethoxy]ethoxymethoxy]ethoxy]ethyl 9-[(E)-octadec-9-enoyl]oxyoctadecanoate
CID 156621563
4-(12-octadecanoyloxyoctadec-9-enoxy)-4-oxobutanoic acid
CID 171571895
ethane;[(7Z,26Z)-tritriaconta-7,26-dien-17-yl] pentanoate
CID 171792492
2-(9-octanoyloxyoctadecanoyloxy)ethyl 9-octanoyloxyoctadecanoate
CID 166582160
4-[(Z)-octadec-9-enoyl]oxybutyl (Z)-octadec-9-enoate
CID 87250658
nonadecyl docos-13-enoate
CID 166097895

Frequently Asked Questions

What is the IUPAC name of [1-[5-[9-[(Z)-octadec-9-enoyl]oxyheptadecanoyloxy]pentoxy]-1-oxoheptadecan-9-yl] (Z)-octadec-9-enoate?
The IUPAC name of [1-[5-[9-[(Z)-octadec-9-enoyl]oxyheptadecanoyloxy]pentoxy]-1-oxoheptadecan-9-yl] (Z)-octadec-9-enoate (CID 101104447) is [1-[5-[9-[(Z)-octadec-9-enoyl]oxyheptadecanoyloxy]pentoxy]-1-oxoheptadecan-9-yl] (Z)-octadec-9-enoate.
What is the SMILES notation for [1-[5-[9-[(Z)-octadec-9-enoyl]oxyheptadecanoyloxy]pentoxy]-1-oxoheptadecan-9-yl] (Z)-octadec-9-enoate?
The canonical SMILES for [1-[5-[9-[(Z)-octadec-9-enoyl]oxyheptadecanoyloxy]pentoxy]-1-oxoheptadecan-9-yl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC(=O)OCCCCCOC(=O)CCCCCCCC(CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of [1-[5-[9-[(Z)-octadec-9-enoyl]oxyheptadecanoyloxy]pentoxy]-1-oxoheptadecan-9-yl] (Z)-octadec-9-enoate?
The InChIKey is KGGIXAQLAMPSOK-ZUELCTOOSA-N. The full InChI is InChI=1S/C75H140O8/c1-5-9-13-17-21-23-25-27-29-31-33-35-37-45-56-66-74(78)82-70(60-50-41-19-15-11-7-3)62-52-43-39-47-54-64-72(76)80-68-58-49-59-69-81-73(77)65-55-48-40-44-53-63-71(61-51-42-20-16-12-8-4)83-75(79)67-57-46-38-36-34-32-30-28-26-24-22-18-14-10-6-2/h27-30,70-71H,5-26,31-69H2,1-4H3/b29-27-,30-28-.
What are the key properties of [1-[5-[9-[(Z)-octadec-9-enoyl]oxyheptadecanoyloxy]pentoxy]-1-oxoheptadecan-9-yl] (Z)-octadec-9-enoate?
[1-[5-[9-[(Z)-octadec-9-enoyl]oxyheptadecanoyloxy]pentoxy]-1-oxoheptadecan-9-yl] (Z)-octadec-9-enoate has a molecular weight of 1169.94 g/mol, XLogP of 24.10, 68 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-[9-[(Z)-octadec-9-enoyl]oxyheptadecanoyloxy]pentoxy]-1-oxoheptadecan-9-yl] (Z)-octadec-9-enoate is sourced from PubChem (CID 101104447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).