[1-[2,3-bis(2-octadecanoyloxydodecanoyloxy)propoxy]-1-oxododecan-2-yl] octadecanoate

C93H176O12 — CID 23325238

IUPAC[1-[2,3-bis(2-octadecanoyloxydodecanoyloxy)propoxy]-1-oxododecan-2-yl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCC)C(=O)OCC(COC(=O)C(CCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC)OC(=O)C(CCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C93H176O12/c1-7-13-19-25-31-37-40-43-46-49-52-55-61-67-73-79-88(94)103-85(76-70-64-58-34-28-22-16-10-4)91(97)100-82-84(102-93(99)87(78-72-66-60-36-30-24-18-12-6)105-90(96)81-75-69-63-57-54-51-48-45-42-39-33-27-21-15-9-3)83-101-92(98)86(77-71-65-59-35-29-23-17-11-5)104-89(95)80-74-68-62-56-53-50-47-44-41-38-32-26-20-14-8-2/h84-87H,7-83H2,1-6H3
InChIKeyBMZOYFBSPFUREW-UHFFFAOYSA-N
MW1486.42 g/mol
LogP29.10
Rot. Bonds86

About [1-[2,3-bis(2-octadecanoyloxydodecanoyloxy)propoxy]-1-oxododecan-2-yl] octadecanoate

[1-[2,3-bis(2-octadecanoyloxydodecanoyloxy)propoxy]-1-oxododecan-2-yl] octadecanoate (PubChem CID 23325238) has the molecular formula C93H176O12 and a molecular weight of 1486.42 g/mol. Its IUPAC name is [1-[2,3-bis(2-octadecanoyloxydodecanoyloxy)propoxy]-1-oxododecan-2-yl] octadecanoate.

Molecular Properties

Compound Name[1-[2,3-bis(2-octadecanoyloxydodecanoyloxy)propoxy]-1-oxododecan-2-yl] octadecanoate
PubChem CID23325238
Molecular FormulaC93H176O12
Molecular Weight1486.42 g/mol
Exact Mass1485.32
IUPAC Name[1-[2,3-bis(2-octadecanoyloxydodecanoyloxy)propoxy]-1-oxododecan-2-yl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCC)C(=O)OCC(COC(=O)C(CCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC)OC(=O)C(CCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C93H176O12/c1-7-13-19-25-31-37-40-43-46-49-52-55-61-67-73-79-88(94)103-85(76-70-64-58-34-28-22-16-10-4)91(97)100-82-84(102-93(99)87(78-72-66-60-36-30-24-18-12-6)105-90(96)81-75-69-63-57-54-51-48-45-42-39-33-27-21-15-9-3)83-101-92(98)86(77-71-65-59-35-29-23-17-11-5)104-89(95)80-74-68-62-56-53-50-47-44-41-38-32-26-20-14-8-2/h84-87H,7-83H2,1-6H3
InChIKeyBMZOYFBSPFUREW-UHFFFAOYSA-N
XLogP29.10
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds86
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001486.42
LogP ≤ 529.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methylpropyl 2-octadecanoyloxyoctadecanoate
CID 139602810
2,3-diacetyloxypropyl 2-octadec-12-enoyloxyoctadecanoate
CID 173090365
octan-3-yl 2-[(Z)-octadec-9-enoyl]oxyoctadecanoate
CID 139633487
[(2S)-2-decanoyloxy-3-hexadecanoyloxypropyl] henicosanoate
CID 131811730
2,3-di(pentadecanoyloxy)propyl nonadecanoate
CID 138146705
(2-icosanoyloxy-3-octadecanoyloxypropyl) dotriacontanoate
CID 165295290
[(2R)-3-heptadecanoyloxy-2-octanoyloxypropyl] docosanoate
CID 131775521
[(2S)-2-dodecanoyloxy-3-hexadecanoyloxypropyl] icosanoate
CID 131811828
[(2S)-3-hexadecanoyloxy-2-tridecanoyloxypropyl] docosanoate
CID 131812021
[(2R)-2-decanoyloxy-3-tetradecanoyloxypropyl] hexadecanoate
CID 131811697
[(2S)-3-pentadecanoyloxy-2-tetradecanoyloxypropyl] nonadecanoate
CID 131809789
(3-henicosanoyloxy-2-tetracosanoyloxypropyl) octacosanoate
CID 165268158

Frequently Asked Questions

What is the IUPAC name of [1-[2,3-bis(2-octadecanoyloxydodecanoyloxy)propoxy]-1-oxododecan-2-yl] octadecanoate?
The IUPAC name of [1-[2,3-bis(2-octadecanoyloxydodecanoyloxy)propoxy]-1-oxododecan-2-yl] octadecanoate (CID 23325238) is [1-[2,3-bis(2-octadecanoyloxydodecanoyloxy)propoxy]-1-oxododecan-2-yl] octadecanoate.
What is the SMILES notation for [1-[2,3-bis(2-octadecanoyloxydodecanoyloxy)propoxy]-1-oxododecan-2-yl] octadecanoate?
The canonical SMILES for [1-[2,3-bis(2-octadecanoyloxydodecanoyloxy)propoxy]-1-oxododecan-2-yl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCC)C(=O)OCC(COC(=O)C(CCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC)OC(=O)C(CCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of [1-[2,3-bis(2-octadecanoyloxydodecanoyloxy)propoxy]-1-oxododecan-2-yl] octadecanoate?
The InChIKey is BMZOYFBSPFUREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C93H176O12/c1-7-13-19-25-31-37-40-43-46-49-52-55-61-67-73-79-88(94)103-85(76-70-64-58-34-28-22-16-10-4)91(97)100-82-84(102-93(99)87(78-72-66-60-36-30-24-18-12-6)105-90(96)81-75-69-63-57-54-51-48-45-42-39-33-27-21-15-9-3)83-101-92(98)86(77-71-65-59-35-29-23-17-11-5)104-89(95)80-74-68-62-56-53-50-47-44-41-38-32-26-20-14-8-2/h84-87H,7-83H2,1-6H3.
What are the key properties of [1-[2,3-bis(2-octadecanoyloxydodecanoyloxy)propoxy]-1-oxododecan-2-yl] octadecanoate?
[1-[2,3-bis(2-octadecanoyloxydodecanoyloxy)propoxy]-1-oxododecan-2-yl] octadecanoate has a molecular weight of 1486.42 g/mol, XLogP of 29.10, 86 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2,3-bis(2-octadecanoyloxydodecanoyloxy)propoxy]-1-oxododecan-2-yl] octadecanoate is sourced from PubChem (CID 23325238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).