18-O-(3-butanoyloxy-2-pentanoyloxypropyl) 1-O-[(5,22-dioxo-1,4-dioxacyclodocos-2-yl)methyl] octadecanedioate

C51H90O12 — CID 90397296

IUPAC18-O-(3-butanoyloxy-2-pentanoyloxypropyl) 1-O-[(5,22-dioxo-1,4-dioxacyclodocos-2-yl)methyl] octadecanedioate
SMILESCCCCC(=O)OC(COC(=O)CCC)COC(=O)CCCCCCCCCCCCCCCCC(=O)OCC1COC(=O)CCCCCCCCCCCCCCCCC(=O)O1
InChIInChI=1S/C51H90O12/c1-3-5-35-50(56)62-44(40-58-46(52)34-4-2)41-59-47(53)36-30-26-22-18-14-10-6-7-11-15-19-23-27-31-37-48(54)60-42-45-43-61-49(55)38-32-28-24-20-16-12-8-9-13-17-21-25-29-33-39-51(57)63-45/h44-45H,3-43H2,1-2H3
InChIKeyPOZIZRLXWXEAFC-UHFFFAOYSA-N
MW895.27 g/mol
LogP12.47
Rot. Bonds29

About 18-O-(3-butanoyloxy-2-pentanoyloxypropyl) 1-O-[(5,22-dioxo-1,4-dioxacyclodocos-2-yl)methyl] octadecanedioate

18-O-(3-butanoyloxy-2-pentanoyloxypropyl) 1-O-[(5,22-dioxo-1,4-dioxacyclodocos-2-yl)methyl] octadecanedioate (PubChem CID 90397296) has the molecular formula C51H90O12 and a molecular weight of 895.27 g/mol. Its IUPAC name is 18-O-(3-butanoyloxy-2-pentanoyloxypropyl) 1-O-[(5,22-dioxo-1,4-dioxacyclodocos-2-yl)methyl] octadecanedioate.

Molecular Properties

Compound Name18-O-(3-butanoyloxy-2-pentanoyloxypropyl) 1-O-[(5,22-dioxo-1,4-dioxacyclodocos-2-yl)methyl] octadecanedioate
PubChem CID90397296
Molecular FormulaC51H90O12
Molecular Weight895.27 g/mol
Exact Mass894.64
IUPAC Name18-O-(3-butanoyloxy-2-pentanoyloxypropyl) 1-O-[(5,22-dioxo-1,4-dioxacyclodocos-2-yl)methyl] octadecanedioate
SMILESCCCCC(=O)OC(COC(=O)CCC)COC(=O)CCCCCCCCCCCCCCCCC(=O)OCC1COC(=O)CCCCCCCCCCCCCCCCC(=O)O1
InChIInChI=1S/C51H90O12/c1-3-5-35-50(56)62-44(40-58-46(52)34-4-2)41-59-47(53)36-30-26-22-18-14-10-6-7-11-15-19-23-27-31-37-48(54)60-42-45-43-61-49(55)38-32-28-24-20-16-12-8-9-13-17-21-25-29-33-39-51(57)63-45/h44-45H,3-43H2,1-2H3
InChIKeyPOZIZRLXWXEAFC-UHFFFAOYSA-N
XLogP12.47
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds29
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500895.27
LogP ≤ 512.47
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

(3-docosanoyloxy-2-tricosanoyloxypropyl) pentacosanoate
CID 165264278
(3-octanoyloxy-2-pentadecanoyloxypropyl) octatriacontanoate
CID 164501944
2,3-di(octadecanoyloxy)propyl pentatriacontanoate
CID 165289673
(2-icosanoyloxy-3-pentadecanoyloxypropyl) tricosanoate
CID 165230854
(2-henicosanoyloxy-3-octadecanoyloxypropyl) hexacosanoate
CID 165212588
(3-heptadecanoyloxy-2-octadecanoyloxypropyl) hexacosanoate
CID 165224253
2,3-di(nonadecanoyloxy)propyl hexacosanoate
CID 165273505
[(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

Frequently Asked Questions

What is the IUPAC name of 18-O-(3-butanoyloxy-2-pentanoyloxypropyl) 1-O-[(5,22-dioxo-1,4-dioxacyclodocos-2-yl)methyl] octadecanedioate?
The IUPAC name of 18-O-(3-butanoyloxy-2-pentanoyloxypropyl) 1-O-[(5,22-dioxo-1,4-dioxacyclodocos-2-yl)methyl] octadecanedioate (CID 90397296) is 18-O-(3-butanoyloxy-2-pentanoyloxypropyl) 1-O-[(5,22-dioxo-1,4-dioxacyclodocos-2-yl)methyl] octadecanedioate.
What is the SMILES notation for 18-O-(3-butanoyloxy-2-pentanoyloxypropyl) 1-O-[(5,22-dioxo-1,4-dioxacyclodocos-2-yl)methyl] octadecanedioate?
The canonical SMILES for 18-O-(3-butanoyloxy-2-pentanoyloxypropyl) 1-O-[(5,22-dioxo-1,4-dioxacyclodocos-2-yl)methyl] octadecanedioate is CCCCC(=O)OC(COC(=O)CCC)COC(=O)CCCCCCCCCCCCCCCCC(=O)OCC1COC(=O)CCCCCCCCCCCCCCCCC(=O)O1.
What is the InChIKey of 18-O-(3-butanoyloxy-2-pentanoyloxypropyl) 1-O-[(5,22-dioxo-1,4-dioxacyclodocos-2-yl)methyl] octadecanedioate?
The InChIKey is POZIZRLXWXEAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H90O12/c1-3-5-35-50(56)62-44(40-58-46(52)34-4-2)41-59-47(53)36-30-26-22-18-14-10-6-7-11-15-19-23-27-31-37-48(54)60-42-45-43-61-49(55)38-32-28-24-20-16-12-8-9-13-17-21-25-29-33-39-51(57)63-45/h44-45H,3-43H2,1-2H3.
What are the key properties of 18-O-(3-butanoyloxy-2-pentanoyloxypropyl) 1-O-[(5,22-dioxo-1,4-dioxacyclodocos-2-yl)methyl] octadecanedioate?
18-O-(3-butanoyloxy-2-pentanoyloxypropyl) 1-O-[(5,22-dioxo-1,4-dioxacyclodocos-2-yl)methyl] octadecanedioate has a molecular weight of 895.27 g/mol, XLogP of 12.47, 29 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 18-O-(3-butanoyloxy-2-pentanoyloxypropyl) 1-O-[(5,22-dioxo-1,4-dioxacyclodocos-2-yl)methyl] octadecanedioate is sourced from PubChem (CID 90397296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).