hexyl 7-[2-[5-(2-methoxyethoxy)pentanoyloxymethyl]-4-(5-octoxy-5-oxopentoxy)oxolan-3-yl]oxyheptanoate;16-O-hexyl 1-O-octyl 8-[5-(2-methoxyethoxy)pentanoyloxy]hexadecanedioate;3-(2-methoxyethoxy)propylcarbamoyl 3-(7-hexoxy-7-oxoheptoxy)-4-(5-octoxy-5-oxopentoxy)pyrrolidine-1-carboxylate

C115H214N2O30 — CID 164969554

IUPAChexyl 7-[2-[5-(2-methoxyethoxy)pentanoyloxymethyl]-4-(5-octoxy-5-oxopentoxy)oxolan-3-yl]oxyheptanoate;16-O-hexyl 1-O-octyl 8-[5-(2-methoxyethoxy)pentanoyloxy]hexadecanedioate;3-(2-methoxyethoxy)propylcarbamoyl 3-(7-hexoxy-7-oxoheptoxy)-4-(5-octoxy-5-oxopentoxy)pyrrolidine-1-carboxylate
SMILESCCCCCCCCOC(=O)CCCCCCC(CCCCCCCC(=O)OCCCCCC)OC(=O)CCCCOCCOC.CCCCCCCCOC(=O)CCCCOC1CN(C(=O)OC(=O)NCCCOCCOC)CC1OCCCCCCC(=O)OCCCCCC.CCCCCCCCOC(=O)CCCCOC1COC(COC(=O)CCCCOCCOC)C1OCCCCCCC(=O)OCCCCCC
InChIInChI=1S/C39H72O11.C38H70N2O11.C38H72O8/c1-4-6-8-10-12-18-28-47-37(41)23-16-21-26-45-34-32-49-35(33-50-38(42)24-15-20-25-44-31-30-43-3)39(34)48-29-19-13-11-14-22-36(40)46-27-17-9-7-5-2;1-4-6-8-10-12-18-28-50-36(42)22-15-19-26-48-34-32-40(38(44)51-37(43)39-23-20-24-46-30-29-45-3)31-33(34)47-25-17-13-11-14-21-35(41)49-27-16-9-7-5-2;1-4-6-8-10-16-23-32-45-37(40)28-20-15-14-18-26-35(46-38(41)29-21-24-30-43-34-33-42-3)25-17-12-11-13-19-27-36(39)44-31-22-9-7-5-2/h34-35,39H,4-33H2,1-3H3;33-34H,4-32H2,1-3H3,(H,39,43);35H,4-34H2,1-3H3
InChIKeyCXYKNMUPOVRKSR-UHFFFAOYSA-N
MW2104.96 g/mol
LogP24.63
Rot. Bonds105

About hexyl 7-[2-[5-(2-methoxyethoxy)pentanoyloxymethyl]-4-(5-octoxy-5-oxopentoxy)oxolan-3-yl]oxyheptanoate;16-O-hexyl 1-O-octyl 8-[5-(2-methoxyethoxy)pentanoyloxy]hexadecanedioate;3-(2-methoxyethoxy)propylcarbamoyl 3-(7-hexoxy-7-oxoheptoxy)-4-(5-octoxy-5-oxopentoxy)pyrrolidine-1-carboxylate

hexyl 7-[2-[5-(2-methoxyethoxy)pentanoyloxymethyl]-4-(5-octoxy-5-oxopentoxy)oxolan-3-yl]oxyheptanoate;16-O-hexyl 1-O-octyl 8-[5-(2-methoxyethoxy)pentanoyloxy]hexadecanedioate;3-(2-methoxyethoxy)propylcarbamoyl 3-(7-hexoxy-7-oxoheptoxy)-4-(5-octoxy-5-oxopentoxy)pyrrolidine-1-carboxylate (PubChem CID 164969554) has the molecular formula C115H214N2O30 and a molecular weight of 2104.96 g/mol. Its IUPAC name is hexyl 7-[2-[5-(2-methoxyethoxy)pentanoyloxymethyl]-4-(5-octoxy-5-oxopentoxy)oxolan-3-yl]oxyheptanoate;16-O-hexyl 1-O-octyl 8-[5-(2-methoxyethoxy)pentanoyloxy]hexadecanedioate;3-(2-methoxyethoxy)propylcarbamoyl 3-(7-hexoxy-7-oxoheptoxy)-4-(5-octoxy-5-oxopentoxy)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namehexyl 7-[2-[5-(2-methoxyethoxy)pentanoyloxymethyl]-4-(5-octoxy-5-oxopentoxy)oxolan-3-yl]oxyheptanoate;16-O-hexyl 1-O-octyl 8-[5-(2-methoxyethoxy)pentanoyloxy]hexadecanedioate;3-(2-methoxyethoxy)propylcarbamoyl 3-(7-hexoxy-7-oxoheptoxy)-4-(5-octoxy-5-oxopentoxy)pyrrolidine-1-carboxylate
PubChem CID164969554
Molecular FormulaC115H214N2O30
Molecular Weight2104.96 g/mol
Exact Mass2103.53
IUPAC Namehexyl 7-[2-[5-(2-methoxyethoxy)pentanoyloxymethyl]-4-(5-octoxy-5-oxopentoxy)oxolan-3-yl]oxyheptanoate;16-O-hexyl 1-O-octyl 8-[5-(2-methoxyethoxy)pentanoyloxy]hexadecanedioate;3-(2-methoxyethoxy)propylcarbamoyl 3-(7-hexoxy-7-oxoheptoxy)-4-(5-octoxy-5-oxopentoxy)pyrrolidine-1-carboxylate
SMILESCCCCCCCCOC(=O)CCCCCCC(CCCCCCCC(=O)OCCCCCC)OC(=O)CCCCOCCOC.CCCCCCCCOC(=O)CCCCOC1CN(C(=O)OC(=O)NCCCOCCOC)CC1OCCCCCCC(=O)OCCCCCC.CCCCCCCCOC(=O)CCCCOC1COC(COC(=O)CCCCOCCOC)C1OCCCCCCC(=O)OCCCCCC
InChIInChI=1S/C39H72O11.C38H70N2O11.C38H72O8/c1-4-6-8-10-12-18-28-47-37(41)23-16-21-26-45-34-32-49-35(33-50-38(42)24-15-20-25-44-31-30-43-3)39(34)48-29-19-13-11-14-22-36(40)46-27-17-9-7-5-2;1-4-6-8-10-12-18-28-50-36(42)22-15-19-26-48-34-32-40(38(44)51-37(43)39-23-20-24-46-30-29-45-3)31-33(34)47-25-17-13-11-14-21-35(41)49-27-16-9-7-5-2;1-4-6-8-10-16-23-32-45-37(40)28-20-15-14-18-26-35(46-38(41)29-21-24-30-43-34-33-42-3)25-17-12-11-13-19-27-36(39)44-31-22-9-7-5-2/h34-35,39H,4-33H2,1-3H3;33-34H,4-32H2,1-3H3,(H,39,43);35H,4-34H2,1-3H3
InChIKeyCXYKNMUPOVRKSR-UHFFFAOYSA-N
XLogP24.63
TPSA370.57 Ų
H-Bond Donors1
H-Bond Acceptors30
Rotatable Bonds105
Heavy Atoms147
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002104.96
LogP ≤ 524.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze hexyl 7-[2-[5-(2-methoxyethoxy)pentanoyloxymethyl]-4-(5-octoxy-5-oxopentoxy)oxolan-3-yl]oxyheptanoate;16-O-hexyl 1-O-octyl 8-[5-(2-methoxyethoxy)pentanoyloxy]hexadecanedioate;3-(2-methoxyethoxy)propylcarbamoyl 3-(7-hexoxy-7-oxoheptoxy)-4-(5-octoxy-5-oxopentoxy)pyrrolidine-1-carboxylate with MolForge

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Related Compounds

12-(10-dodecanoyloxyoctadecanoyloxy)dodecyl 9-dodecanoyloxyoctadecanoate
CID 166582240
hexadecyl octanoate;icosan-9-yl hexadecanoate
CID 175770529
5-O-(1-methoxydecan-4-yl) 1-O-undecyl pentanedioate
CID 91708643
1-O-butyl 7-O-(1-methoxydecan-4-yl) heptanedioate
CID 91732664
5-O-(1-methoxydecan-4-yl) 1-O-nonyl pentanedioate
CID 91708551
hexatriacontan-18-yl 4-(2-methoxyethoxy)butanoate;methane
CID 159675175
10-[10,13-di(hexanoyloxy)octadecanoyloxy]decyl 9,12-di(hexanoyloxy)octadecanoate
CID 166582221
heptadecan-9-yl 8-[(6-nonoxy-6-oxohexyl)amino]octanoate
CID 146475325
1-O-hexyl 4-O-(1-methoxydecan-4-yl) butanedioate
CID 91702817
4-O-(1-methoxydecan-4-yl) 1-O-nonyl butanedioate
CID 91701733
icosan-9-yl tetradecanoate;11-methyldodecyl tetradecanoate
CID 159897779
10-[10,13-di(propanoyloxy)octadecanoyloxy]decyl 9,12-di(propanoyloxy)octadecanoate
CID 166581988

Frequently Asked Questions

What is the IUPAC name of hexyl 7-[2-[5-(2-methoxyethoxy)pentanoyloxymethyl]-4-(5-octoxy-5-oxopentoxy)oxolan-3-yl]oxyheptanoate;16-O-hexyl 1-O-octyl 8-[5-(2-methoxyethoxy)pentanoyloxy]hexadecanedioate;3-(2-methoxyethoxy)propylcarbamoyl 3-(7-hexoxy-7-oxoheptoxy)-4-(5-octoxy-5-oxopentoxy)pyrrolidine-1-carboxylate?
The IUPAC name of hexyl 7-[2-[5-(2-methoxyethoxy)pentanoyloxymethyl]-4-(5-octoxy-5-oxopentoxy)oxolan-3-yl]oxyheptanoate;16-O-hexyl 1-O-octyl 8-[5-(2-methoxyethoxy)pentanoyloxy]hexadecanedioate;3-(2-methoxyethoxy)propylcarbamoyl 3-(7-hexoxy-7-oxoheptoxy)-4-(5-octoxy-5-oxopentoxy)pyrrolidine-1-carboxylate (CID 164969554) is hexyl 7-[2-[5-(2-methoxyethoxy)pentanoyloxymethyl]-4-(5-octoxy-5-oxopentoxy)oxolan-3-yl]oxyheptanoate;16-O-hexyl 1-O-octyl 8-[5-(2-methoxyethoxy)pentanoyloxy]hexadecanedioate;3-(2-methoxyethoxy)propylcarbamoyl 3-(7-hexoxy-7-oxoheptoxy)-4-(5-octoxy-5-oxopentoxy)pyrrolidine-1-carboxylate.
What is the SMILES notation for hexyl 7-[2-[5-(2-methoxyethoxy)pentanoyloxymethyl]-4-(5-octoxy-5-oxopentoxy)oxolan-3-yl]oxyheptanoate;16-O-hexyl 1-O-octyl 8-[5-(2-methoxyethoxy)pentanoyloxy]hexadecanedioate;3-(2-methoxyethoxy)propylcarbamoyl 3-(7-hexoxy-7-oxoheptoxy)-4-(5-octoxy-5-oxopentoxy)pyrrolidine-1-carboxylate?
The canonical SMILES for hexyl 7-[2-[5-(2-methoxyethoxy)pentanoyloxymethyl]-4-(5-octoxy-5-oxopentoxy)oxolan-3-yl]oxyheptanoate;16-O-hexyl 1-O-octyl 8-[5-(2-methoxyethoxy)pentanoyloxy]hexadecanedioate;3-(2-methoxyethoxy)propylcarbamoyl 3-(7-hexoxy-7-oxoheptoxy)-4-(5-octoxy-5-oxopentoxy)pyrrolidine-1-carboxylate is CCCCCCCCOC(=O)CCCCCCC(CCCCCCCC(=O)OCCCCCC)OC(=O)CCCCOCCOC.CCCCCCCCOC(=O)CCCCOC1CN(C(=O)OC(=O)NCCCOCCOC)CC1OCCCCCCC(=O)OCCCCCC.CCCCCCCCOC(=O)CCCCOC1COC(COC(=O)CCCCOCCOC)C1OCCCCCCC(=O)OCCCCCC.
What is the InChIKey of hexyl 7-[2-[5-(2-methoxyethoxy)pentanoyloxymethyl]-4-(5-octoxy-5-oxopentoxy)oxolan-3-yl]oxyheptanoate;16-O-hexyl 1-O-octyl 8-[5-(2-methoxyethoxy)pentanoyloxy]hexadecanedioate;3-(2-methoxyethoxy)propylcarbamoyl 3-(7-hexoxy-7-oxoheptoxy)-4-(5-octoxy-5-oxopentoxy)pyrrolidine-1-carboxylate?
The InChIKey is CXYKNMUPOVRKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H72O11.C38H70N2O11.C38H72O8/c1-4-6-8-10-12-18-28-47-37(41)23-16-21-26-45-34-32-49-35(33-50-38(42)24-15-20-25-44-31-30-43-3)39(34)48-29-19-13-11-14-22-36(40)46-27-17-9-7-5-2;1-4-6-8-10-12-18-28-50-36(42)22-15-19-26-48-34-32-40(38(44)51-37(43)39-23-20-24-46-30-29-45-3)31-33(34)47-25-17-13-11-14-21-35(41)49-27-16-9-7-5-2;1-4-6-8-10-16-23-32-45-37(40)28-20-15-14-18-26-35(46-38(41)29-21-24-30-43-34-33-42-3)25-17-12-11-13-19-27-36(39)44-31-22-9-7-5-2/h34-35,39H,4-33H2,1-3H3;33-34H,4-32H2,1-3H3,(H,39,43);35H,4-34H2,1-3H3.
What are the key properties of hexyl 7-[2-[5-(2-methoxyethoxy)pentanoyloxymethyl]-4-(5-octoxy-5-oxopentoxy)oxolan-3-yl]oxyheptanoate;16-O-hexyl 1-O-octyl 8-[5-(2-methoxyethoxy)pentanoyloxy]hexadecanedioate;3-(2-methoxyethoxy)propylcarbamoyl 3-(7-hexoxy-7-oxoheptoxy)-4-(5-octoxy-5-oxopentoxy)pyrrolidine-1-carboxylate?
hexyl 7-[2-[5-(2-methoxyethoxy)pentanoyloxymethyl]-4-(5-octoxy-5-oxopentoxy)oxolan-3-yl]oxyheptanoate;16-O-hexyl 1-O-octyl 8-[5-(2-methoxyethoxy)pentanoyloxy]hexadecanedioate;3-(2-methoxyethoxy)propylcarbamoyl 3-(7-hexoxy-7-oxoheptoxy)-4-(5-octoxy-5-oxopentoxy)pyrrolidine-1-carboxylate has a molecular weight of 2104.96 g/mol, XLogP of 24.63, 105 rotatable bonds, 1 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 7-[2-[5-(2-methoxyethoxy)pentanoyloxymethyl]-4-(5-octoxy-5-oxopentoxy)oxolan-3-yl]oxyheptanoate;16-O-hexyl 1-O-octyl 8-[5-(2-methoxyethoxy)pentanoyloxy]hexadecanedioate;3-(2-methoxyethoxy)propylcarbamoyl 3-(7-hexoxy-7-oxoheptoxy)-4-(5-octoxy-5-oxopentoxy)pyrrolidine-1-carboxylate is sourced from PubChem (CID 164969554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).