1-O-octyl 17-O-pentadecan-8-yl 9-[2-(1-methylpiperidin-4-yl)oxyacetyl]oxyheptadecanedioate

C48H91NO7 — CID 171604162

IUPAC1-O-octyl 17-O-pentadecan-8-yl 9-[2-(1-methylpiperidin-4-yl)oxyacetyl]oxyheptadecanedioate
SMILESCCCCCCCCOC(=O)CCCCCCCC(CCCCCCCC(=O)OC(CCCCCCC)CCCCCCC)OC(=O)COC1CCN(C)CC1
InChIInChI=1S/C48H91NO7/c1-5-8-11-14-23-30-41-53-46(50)35-28-21-15-19-26-33-45(56-48(52)42-54-43-37-39-49(4)40-38-43)34-27-20-16-22-29-36-47(51)55-44(31-24-17-12-9-6-2)32-25-18-13-10-7-3/h43-45H,5-42H2,1-4H3
InChIKeyOBWANOUCYFTCLW-UHFFFAOYSA-N
MW794.26 g/mol
LogP13.01
Rot. Bonds40

About 1-O-octyl 17-O-pentadecan-8-yl 9-[2-(1-methylpiperidin-4-yl)oxyacetyl]oxyheptadecanedioate

1-O-octyl 17-O-pentadecan-8-yl 9-[2-(1-methylpiperidin-4-yl)oxyacetyl]oxyheptadecanedioate (PubChem CID 171604162) has the molecular formula C48H91NO7 and a molecular weight of 794.26 g/mol. Its IUPAC name is 1-O-octyl 17-O-pentadecan-8-yl 9-[2-(1-methylpiperidin-4-yl)oxyacetyl]oxyheptadecanedioate.

Molecular Properties

Compound Name1-O-octyl 17-O-pentadecan-8-yl 9-[2-(1-methylpiperidin-4-yl)oxyacetyl]oxyheptadecanedioate
PubChem CID171604162
Molecular FormulaC48H91NO7
Molecular Weight794.26 g/mol
Exact Mass793.68
IUPAC Name1-O-octyl 17-O-pentadecan-8-yl 9-[2-(1-methylpiperidin-4-yl)oxyacetyl]oxyheptadecanedioate
SMILESCCCCCCCCOC(=O)CCCCCCCC(CCCCCCCC(=O)OC(CCCCCCC)CCCCCCC)OC(=O)COC1CCN(C)CC1
InChIInChI=1S/C48H91NO7/c1-5-8-11-14-23-30-41-53-46(50)35-28-21-15-19-26-33-45(56-48(52)42-54-43-37-39-49(4)40-38-43)34-27-20-16-22-29-36-47(51)55-44(31-24-17-12-9-6-2)32-25-18-13-10-7-3/h43-45H,5-42H2,1-4H3
InChIKeyOBWANOUCYFTCLW-UHFFFAOYSA-N
XLogP13.01
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds40
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.26
LogP ≤ 513.01
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 1-O-octyl 17-O-pentadecan-8-yl 9-[2-(1-methylpiperidin-4-yl)oxyacetyl]oxyheptadecanedioate with MolForge

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Related Compounds

bis(3-pentyloctyl) 8-[2-(1-methylpiperidin-4-yl)oxyacetyl]oxypentadecanedioate
CID 171604196
bis(3-butylheptyl) 9-[2-(1-methylpiperidin-4-yl)oxyacetyl]oxyheptadecanedioate
CID 171604237
9-[2-(1-methylpiperidin-4-yl)oxyacetyl]oxyoctadecyl 3-butylnonanoate
CID 177260362
12-(10-dodecanoyloxyoctadecanoyloxy)dodecyl 9-dodecanoyloxyoctadecanoate
CID 166582240
hexadecyl octanoate;icosan-9-yl hexadecanoate
CID 175770529
10-[10,13-di(hexanoyloxy)octadecanoyloxy]decyl 9,12-di(hexanoyloxy)octadecanoate
CID 166582221
icosan-9-yl tetradecanoate;11-methyldodecyl tetradecanoate
CID 159897779
2-(9-octanoyloxyoctadecanoyloxy)ethyl 9-octanoyloxyoctadecanoate
CID 166582160
pentyl 8-[2-(4-methylpiperazin-1-yl)ethyl-(8-oxo-8-tetradecan-7-yloxyoctyl)amino]octanoate
CID 167418965
heptadecan-9-yl 6-[1-(2-hydroxyethyl)-2-(6-nonoxy-6-oxohexyl)pyrrolidin-3-yl]hexanoate
CID 168821455
[10-[4-(4-methylpiperazin-1-yl)butanoyloxy]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate
CID 118403652
10-[10,13-di(propanoyloxy)octadecanoyloxy]decyl 9,12-di(propanoyloxy)octadecanoate
CID 166581988

Frequently Asked Questions

What is the IUPAC name of 1-O-octyl 17-O-pentadecan-8-yl 9-[2-(1-methylpiperidin-4-yl)oxyacetyl]oxyheptadecanedioate?
The IUPAC name of 1-O-octyl 17-O-pentadecan-8-yl 9-[2-(1-methylpiperidin-4-yl)oxyacetyl]oxyheptadecanedioate (CID 171604162) is 1-O-octyl 17-O-pentadecan-8-yl 9-[2-(1-methylpiperidin-4-yl)oxyacetyl]oxyheptadecanedioate.
What is the SMILES notation for 1-O-octyl 17-O-pentadecan-8-yl 9-[2-(1-methylpiperidin-4-yl)oxyacetyl]oxyheptadecanedioate?
The canonical SMILES for 1-O-octyl 17-O-pentadecan-8-yl 9-[2-(1-methylpiperidin-4-yl)oxyacetyl]oxyheptadecanedioate is CCCCCCCCOC(=O)CCCCCCCC(CCCCCCCC(=O)OC(CCCCCCC)CCCCCCC)OC(=O)COC1CCN(C)CC1.
What is the InChIKey of 1-O-octyl 17-O-pentadecan-8-yl 9-[2-(1-methylpiperidin-4-yl)oxyacetyl]oxyheptadecanedioate?
The InChIKey is OBWANOUCYFTCLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H91NO7/c1-5-8-11-14-23-30-41-53-46(50)35-28-21-15-19-26-33-45(56-48(52)42-54-43-37-39-49(4)40-38-43)34-27-20-16-22-29-36-47(51)55-44(31-24-17-12-9-6-2)32-25-18-13-10-7-3/h43-45H,5-42H2,1-4H3.
What are the key properties of 1-O-octyl 17-O-pentadecan-8-yl 9-[2-(1-methylpiperidin-4-yl)oxyacetyl]oxyheptadecanedioate?
1-O-octyl 17-O-pentadecan-8-yl 9-[2-(1-methylpiperidin-4-yl)oxyacetyl]oxyheptadecanedioate has a molecular weight of 794.26 g/mol, XLogP of 13.01, 40 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-octyl 17-O-pentadecan-8-yl 9-[2-(1-methylpiperidin-4-yl)oxyacetyl]oxyheptadecanedioate is sourced from PubChem (CID 171604162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).