[3-[9,12-di(butanoyloxy)octadecanoyloxy]-2,2-bis[9,12-di(butanoyloxy)octadecanoyloxymethyl]propyl] 9-butanoyloxy-12-pent-1-en-2-yloxyoctadecanoate

C110H198O23 — CID 166582107

IUPAC[3-[9,12-di(butanoyloxy)octadecanoyloxy]-2,2-bis[9,12-di(butanoyloxy)octadecanoyloxymethyl]propyl] 9-butanoyloxy-12-pent-1-en-2-yloxyoctadecanoate
SMILESC=C(CCC)OC(CCCCCC)CCC(CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC(CCC(CCCCCC)OC(=O)CCC)OC(=O)CCC)(COC(=O)CCCCCCCC(CCC(CCCCCC)OC(=O)CCC)OC(=O)CCC)COC(=O)CCCCCCCC(CCC(CCCCCC)OC(=O)CCC)OC(=O)CCC)OC(=O)CCC
InChIInChI=1S/C110H198O23/c1-14-26-30-46-66-91(126-90(13)58-18-5)78-79-95(130-106(118)62-22-9)70-50-38-34-42-54-74-99(111)122-86-110(87-123-100(112)75-55-43-35-39-51-71-96(131-107(119)63-23-10)83-80-92(67-47-31-27-15-2)127-103(115)59-19-6,88-124-101(113)76-56-44-36-40-52-72-97(132-108(120)64-24-11)84-81-93(68-48-32-28-16-3)128-104(116)60-20-7)89-125-102(114)77-57-45-37-41-53-73-98(133-109(121)65-25-12)85-82-94(69-49-33-29-17-4)129-105(117)61-21-8/h91-98H,13-89H2,1-12H3
InChIKeyJXILREUHQDQGCG-UHFFFAOYSA-N
MW1888.77 g/mol
LogP28.75
Rot. Bonds97

About [3-[9,12-di(butanoyloxy)octadecanoyloxy]-2,2-bis[9,12-di(butanoyloxy)octadecanoyloxymethyl]propyl] 9-butanoyloxy-12-pent-1-en-2-yloxyoctadecanoate

[3-[9,12-di(butanoyloxy)octadecanoyloxy]-2,2-bis[9,12-di(butanoyloxy)octadecanoyloxymethyl]propyl] 9-butanoyloxy-12-pent-1-en-2-yloxyoctadecanoate (PubChem CID 166582107) has the molecular formula C110H198O23 and a molecular weight of 1888.77 g/mol. Its IUPAC name is [3-[9,12-di(butanoyloxy)octadecanoyloxy]-2,2-bis[9,12-di(butanoyloxy)octadecanoyloxymethyl]propyl] 9-butanoyloxy-12-pent-1-en-2-yloxyoctadecanoate.

Molecular Properties

Compound Name[3-[9,12-di(butanoyloxy)octadecanoyloxy]-2,2-bis[9,12-di(butanoyloxy)octadecanoyloxymethyl]propyl] 9-butanoyloxy-12-pent-1-en-2-yloxyoctadecanoate
PubChem CID166582107
Molecular FormulaC110H198O23
Molecular Weight1888.77 g/mol
Exact Mass1887.43
IUPAC Name[3-[9,12-di(butanoyloxy)octadecanoyloxy]-2,2-bis[9,12-di(butanoyloxy)octadecanoyloxymethyl]propyl] 9-butanoyloxy-12-pent-1-en-2-yloxyoctadecanoate
SMILESC=C(CCC)OC(CCCCCC)CCC(CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC(CCC(CCCCCC)OC(=O)CCC)OC(=O)CCC)(COC(=O)CCCCCCCC(CCC(CCCCCC)OC(=O)CCC)OC(=O)CCC)COC(=O)CCCCCCCC(CCC(CCCCCC)OC(=O)CCC)OC(=O)CCC)OC(=O)CCC
InChIInChI=1S/C110H198O23/c1-14-26-30-46-66-91(126-90(13)58-18-5)78-79-95(130-106(118)62-22-9)70-50-38-34-42-54-74-99(111)122-86-110(87-123-100(112)75-55-43-35-39-51-71-96(131-107(119)63-23-10)83-80-92(67-47-31-27-15-2)127-103(115)59-19-6,88-124-101(113)76-56-44-36-40-52-72-97(132-108(120)64-24-11)84-81-93(68-48-32-28-16-3)128-104(116)60-20-7)89-125-102(114)77-57-45-37-41-53-73-98(133-109(121)65-25-12)85-82-94(69-49-33-29-17-4)129-105(117)61-21-8/h91-98H,13-89H2,1-12H3
InChIKeyJXILREUHQDQGCG-UHFFFAOYSA-N
XLogP28.75
TPSA298.53 Ų
H-Bond Donors
H-Bond Acceptors23
Rotatable Bonds97
Heavy Atoms133
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001888.77
LogP ≤ 528.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [3-[9,12-di(butanoyloxy)octadecanoyloxy]-2,2-bis[9,12-di(butanoyloxy)octadecanoyloxymethyl]propyl] 9-butanoyloxy-12-pent-1-en-2-yloxyoctadecanoate with MolForge

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Related Compounds

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
2,2-bis(9-butanoyloxyoctadecanoyloxymethyl)butyl 9-butanoyloxyoctadecanoate
CID 166582263
10-[10,13-di(hexanoyloxy)octadecanoyloxy]decyl 9,12-di(hexanoyloxy)octadecanoate
CID 166582221
12-(10-dodecanoyloxyoctadecanoyloxy)dodecyl 9-dodecanoyloxyoctadecanoate
CID 166582240
hexadecyl octanoate;icosan-9-yl hexadecanoate
CID 175770529
icosan-10-yl decanoate
CID 152733830
undecan-6-yl octadecanoate
CID 164901581
octacosan-10-yl octadecanoate
CID 158256200
icosan-8-yl dodecanoate
CID 175390267
pentadecan-8-yl butanoate
CID 164875629
heptadecan-9-yl hexanoate
CID 163299458
[1-[2,2-dimethyl-3-[9-[(E)-octadec-9-enoyl]oxyheptadecanoyloxy]propoxy]-1-oxoheptadecan-9-yl] (E)-octadec-9-enoate
CID 101104544

Frequently Asked Questions

What is the IUPAC name of [3-[9,12-di(butanoyloxy)octadecanoyloxy]-2,2-bis[9,12-di(butanoyloxy)octadecanoyloxymethyl]propyl] 9-butanoyloxy-12-pent-1-en-2-yloxyoctadecanoate?
The IUPAC name of [3-[9,12-di(butanoyloxy)octadecanoyloxy]-2,2-bis[9,12-di(butanoyloxy)octadecanoyloxymethyl]propyl] 9-butanoyloxy-12-pent-1-en-2-yloxyoctadecanoate (CID 166582107) is [3-[9,12-di(butanoyloxy)octadecanoyloxy]-2,2-bis[9,12-di(butanoyloxy)octadecanoyloxymethyl]propyl] 9-butanoyloxy-12-pent-1-en-2-yloxyoctadecanoate.
What is the SMILES notation for [3-[9,12-di(butanoyloxy)octadecanoyloxy]-2,2-bis[9,12-di(butanoyloxy)octadecanoyloxymethyl]propyl] 9-butanoyloxy-12-pent-1-en-2-yloxyoctadecanoate?
The canonical SMILES for [3-[9,12-di(butanoyloxy)octadecanoyloxy]-2,2-bis[9,12-di(butanoyloxy)octadecanoyloxymethyl]propyl] 9-butanoyloxy-12-pent-1-en-2-yloxyoctadecanoate is C=C(CCC)OC(CCCCCC)CCC(CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC(CCC(CCCCCC)OC(=O)CCC)OC(=O)CCC)(COC(=O)CCCCCCCC(CCC(CCCCCC)OC(=O)CCC)OC(=O)CCC)COC(=O)CCCCCCCC(CCC(CCCCCC)OC(=O)CCC)OC(=O)CCC)OC(=O)CCC.
What is the InChIKey of [3-[9,12-di(butanoyloxy)octadecanoyloxy]-2,2-bis[9,12-di(butanoyloxy)octadecanoyloxymethyl]propyl] 9-butanoyloxy-12-pent-1-en-2-yloxyoctadecanoate?
The InChIKey is JXILREUHQDQGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C110H198O23/c1-14-26-30-46-66-91(126-90(13)58-18-5)78-79-95(130-106(118)62-22-9)70-50-38-34-42-54-74-99(111)122-86-110(87-123-100(112)75-55-43-35-39-51-71-96(131-107(119)63-23-10)83-80-92(67-47-31-27-15-2)127-103(115)59-19-6,88-124-101(113)76-56-44-36-40-52-72-97(132-108(120)64-24-11)84-81-93(68-48-32-28-16-3)128-104(116)60-20-7)89-125-102(114)77-57-45-37-41-53-73-98(133-109(121)65-25-12)85-82-94(69-49-33-29-17-4)129-105(117)61-21-8/h91-98H,13-89H2,1-12H3.
What are the key properties of [3-[9,12-di(butanoyloxy)octadecanoyloxy]-2,2-bis[9,12-di(butanoyloxy)octadecanoyloxymethyl]propyl] 9-butanoyloxy-12-pent-1-en-2-yloxyoctadecanoate?
[3-[9,12-di(butanoyloxy)octadecanoyloxy]-2,2-bis[9,12-di(butanoyloxy)octadecanoyloxymethyl]propyl] 9-butanoyloxy-12-pent-1-en-2-yloxyoctadecanoate has a molecular weight of 1888.77 g/mol, XLogP of 28.75, 97 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[9,12-di(butanoyloxy)octadecanoyloxy]-2,2-bis[9,12-di(butanoyloxy)octadecanoyloxymethyl]propyl] 9-butanoyloxy-12-pent-1-en-2-yloxyoctadecanoate is sourced from PubChem (CID 166582107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).