12-(10-dodecanoyloxyoctadecanoyloxy)dodecyl 9-dodecanoyloxyoctadecanoate

C72H138O8 — CID 166582240

IUPAC12-(10-dodecanoyloxyoctadecanoyloxy)dodecyl 9-dodecanoyloxyoctadecanoate
SMILESCCCCCCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCCC(=O)OCCCCCCCCCCCCOC(=O)CCCCCCCC(CCCCCCCCC)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C72H138O8/c1-5-9-13-17-21-25-30-42-53-63-71(75)79-67(57-47-37-20-16-12-8-4)59-49-39-32-33-41-51-61-69(73)77-65-55-45-34-27-23-24-28-35-46-56-66-78-70(74)62-52-44-36-40-50-60-68(58-48-38-29-19-15-11-7-3)80-72(76)64-54-43-31-26-22-18-14-10-6-2/h67-68H,5-66H2,1-4H3
InChIKeyQXZDXKUXURRRRT-UHFFFAOYSA-N
MW1131.89 g/mol
LogP23.38
Rot. Bonds67

About 12-(10-dodecanoyloxyoctadecanoyloxy)dodecyl 9-dodecanoyloxyoctadecanoate

12-(10-dodecanoyloxyoctadecanoyloxy)dodecyl 9-dodecanoyloxyoctadecanoate (PubChem CID 166582240) has the molecular formula C72H138O8 and a molecular weight of 1131.89 g/mol. Its IUPAC name is 12-(10-dodecanoyloxyoctadecanoyloxy)dodecyl 9-dodecanoyloxyoctadecanoate.

Molecular Properties

Compound Name12-(10-dodecanoyloxyoctadecanoyloxy)dodecyl 9-dodecanoyloxyoctadecanoate
PubChem CID166582240
Molecular FormulaC72H138O8
Molecular Weight1131.89 g/mol
Exact Mass1131.04
IUPAC Name12-(10-dodecanoyloxyoctadecanoyloxy)dodecyl 9-dodecanoyloxyoctadecanoate
SMILESCCCCCCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCCC(=O)OCCCCCCCCCCCCOC(=O)CCCCCCCC(CCCCCCCCC)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C72H138O8/c1-5-9-13-17-21-25-30-42-53-63-71(75)79-67(57-47-37-20-16-12-8-4)59-49-39-32-33-41-51-61-69(73)77-65-55-45-34-27-23-24-28-35-46-56-66-78-70(74)62-52-44-36-40-50-60-68(58-48-38-29-19-15-11-7-3)80-72(76)64-54-43-31-26-22-18-14-10-6-2/h67-68H,5-66H2,1-4H3
InChIKeyQXZDXKUXURRRRT-UHFFFAOYSA-N
XLogP23.38
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds67
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001131.89
LogP ≤ 523.38
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'}

Analyze 12-(10-dodecanoyloxyoctadecanoyloxy)dodecyl 9-dodecanoyloxyoctadecanoate with MolForge

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Related Compounds

hexadecyl octanoate;icosan-9-yl hexadecanoate
CID 175770529
10-[10,13-di(hexanoyloxy)octadecanoyloxy]decyl 9,12-di(hexanoyloxy)octadecanoate
CID 166582221
2-(9-octanoyloxyoctadecanoyloxy)ethyl 9-octanoyloxyoctadecanoate
CID 166582160
icosan-9-yl tetradecanoate;11-methyldodecyl tetradecanoate
CID 159897779
10-[10,13-di(propanoyloxy)octadecanoyloxy]decyl 9,12-di(propanoyloxy)octadecanoate
CID 166581988
heptadecan-9-yl 8-[(6-nonoxy-6-oxohexyl)amino]octanoate
CID 146475325
[1-[5-[9-[(Z)-octadec-9-enoyl]oxyheptadecanoyloxy]pentoxy]-1-oxoheptadecan-9-yl] (Z)-octadec-9-enoate
CID 101104447
6-O-heptan-3-yl 1-O-pentadecyl hexanedioate
CID 91714184
9-(10-acetyloxyoctadecanoyloxy)nonyl 9-acetyloxyoctadecanoate
CID 166582077
5-O-heptan-4-yl 1-O-octadecyl pentanedioate
CID 91707752
icosan-10-yl decanoate
CID 152733830
undecan-6-yl octadecanoate
CID 164901581

Frequently Asked Questions

What is the IUPAC name of 12-(10-dodecanoyloxyoctadecanoyloxy)dodecyl 9-dodecanoyloxyoctadecanoate?
The IUPAC name of 12-(10-dodecanoyloxyoctadecanoyloxy)dodecyl 9-dodecanoyloxyoctadecanoate (CID 166582240) is 12-(10-dodecanoyloxyoctadecanoyloxy)dodecyl 9-dodecanoyloxyoctadecanoate.
What is the SMILES notation for 12-(10-dodecanoyloxyoctadecanoyloxy)dodecyl 9-dodecanoyloxyoctadecanoate?
The canonical SMILES for 12-(10-dodecanoyloxyoctadecanoyloxy)dodecyl 9-dodecanoyloxyoctadecanoate is CCCCCCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCCC(=O)OCCCCCCCCCCCCOC(=O)CCCCCCCC(CCCCCCCCC)OC(=O)CCCCCCCCCCC.
What is the InChIKey of 12-(10-dodecanoyloxyoctadecanoyloxy)dodecyl 9-dodecanoyloxyoctadecanoate?
The InChIKey is QXZDXKUXURRRRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H138O8/c1-5-9-13-17-21-25-30-42-53-63-71(75)79-67(57-47-37-20-16-12-8-4)59-49-39-32-33-41-51-61-69(73)77-65-55-45-34-27-23-24-28-35-46-56-66-78-70(74)62-52-44-36-40-50-60-68(58-48-38-29-19-15-11-7-3)80-72(76)64-54-43-31-26-22-18-14-10-6-2/h67-68H,5-66H2,1-4H3.
What are the key properties of 12-(10-dodecanoyloxyoctadecanoyloxy)dodecyl 9-dodecanoyloxyoctadecanoate?
12-(10-dodecanoyloxyoctadecanoyloxy)dodecyl 9-dodecanoyloxyoctadecanoate has a molecular weight of 1131.89 g/mol, XLogP of 23.38, 67 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(10-dodecanoyloxyoctadecanoyloxy)dodecyl 9-dodecanoyloxyoctadecanoate is sourced from PubChem (CID 166582240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).