1-O-tert-butyl 2-O-[1-[7-octanoyloxy-6-(octanoyloxymethyl)heptanoyl]oxyhexadecan-4-yl] pyrrolidine-1,2-dicarboxylate

C50H91NO10 — CID 118168805

IUPAC1-O-tert-butyl 2-O-[1-[7-octanoyloxy-6-(octanoyloxymethyl)heptanoyl]oxyhexadecan-4-yl] pyrrolidine-1,2-dicarboxylate
SMILESCCCCCCCCCCCCC(CCCOC(=O)CCCCC(COC(=O)CCCCCCC)COC(=O)CCCCCCC)OC(=O)C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C50H91NO10/c1-7-10-13-16-17-18-19-20-23-24-32-43(60-48(55)44-34-29-38-51(44)49(56)61-50(4,5)6)33-30-39-57-45(52)37-28-27-31-42(40-58-46(53)35-25-21-14-11-8-2)41-59-47(54)36-26-22-15-12-9-3/h42-44H,7-41H2,1-6H3
InChIKeyMGNQZFCGPCAXND-UHFFFAOYSA-N
MW866.27 g/mol
LogP12.92
Rot. Bonds38

About 1-O-tert-butyl 2-O-[1-[7-octanoyloxy-6-(octanoyloxymethyl)heptanoyl]oxyhexadecan-4-yl] pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-[1-[7-octanoyloxy-6-(octanoyloxymethyl)heptanoyl]oxyhexadecan-4-yl] pyrrolidine-1,2-dicarboxylate (PubChem CID 118168805) has the molecular formula C50H91NO10 and a molecular weight of 866.27 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-[1-[7-octanoyloxy-6-(octanoyloxymethyl)heptanoyl]oxyhexadecan-4-yl] pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-[1-[7-octanoyloxy-6-(octanoyloxymethyl)heptanoyl]oxyhexadecan-4-yl] pyrrolidine-1,2-dicarboxylate
PubChem CID118168805
Molecular FormulaC50H91NO10
Molecular Weight866.27 g/mol
Exact Mass865.66
IUPAC Name1-O-tert-butyl 2-O-[1-[7-octanoyloxy-6-(octanoyloxymethyl)heptanoyl]oxyhexadecan-4-yl] pyrrolidine-1,2-dicarboxylate
SMILESCCCCCCCCCCCCC(CCCOC(=O)CCCCC(COC(=O)CCCCCCC)COC(=O)CCCCCCC)OC(=O)C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C50H91NO10/c1-7-10-13-16-17-18-19-20-23-24-32-43(60-48(55)44-34-29-38-51(44)49(56)61-50(4,5)6)33-30-39-57-45(52)37-28-27-31-42(40-58-46(53)35-25-21-14-11-8-2)41-59-47(54)36-26-22-15-12-9-3/h42-44H,7-41H2,1-6H3
InChIKeyMGNQZFCGPCAXND-UHFFFAOYSA-N
XLogP12.92
TPSA134.74 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds38
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.27
LogP ≤ 512.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

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CID 169203793
2-O-(1-aminotridecylideneamino) 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 118255429
2-O-butyl 1-O-tert-butyl (2R)-piperidine-1,2-dicarboxylate
CID 67523029
2-O-(3-bromopropyl) 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 21099364
2-hexyldecyl 12-octadecanoyloxyoctadecanoate
CID 21119042
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CID 73010431
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3-[6-(diethylamino)hexanoyloxy]pentadecyl 7-octanoyloxy-6-(octanoyloxymethyl)heptanoate
CID 153284652
(2-decyl-12-octoxy-12-oxododecyl) 1-methylpiperidine-4-carboxylate
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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-[1-[7-octanoyloxy-6-(octanoyloxymethyl)heptanoyl]oxyhexadecan-4-yl] pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-[1-[7-octanoyloxy-6-(octanoyloxymethyl)heptanoyl]oxyhexadecan-4-yl] pyrrolidine-1,2-dicarboxylate (CID 118168805) is 1-O-tert-butyl 2-O-[1-[7-octanoyloxy-6-(octanoyloxymethyl)heptanoyl]oxyhexadecan-4-yl] pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-[1-[7-octanoyloxy-6-(octanoyloxymethyl)heptanoyl]oxyhexadecan-4-yl] pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-[1-[7-octanoyloxy-6-(octanoyloxymethyl)heptanoyl]oxyhexadecan-4-yl] pyrrolidine-1,2-dicarboxylate is CCCCCCCCCCCCC(CCCOC(=O)CCCCC(COC(=O)CCCCCCC)COC(=O)CCCCCCC)OC(=O)C1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-[1-[7-octanoyloxy-6-(octanoyloxymethyl)heptanoyl]oxyhexadecan-4-yl] pyrrolidine-1,2-dicarboxylate?
The InChIKey is MGNQZFCGPCAXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H91NO10/c1-7-10-13-16-17-18-19-20-23-24-32-43(60-48(55)44-34-29-38-51(44)49(56)61-50(4,5)6)33-30-39-57-45(52)37-28-27-31-42(40-58-46(53)35-25-21-14-11-8-2)41-59-47(54)36-26-22-15-12-9-3/h42-44H,7-41H2,1-6H3.
What are the key properties of 1-O-tert-butyl 2-O-[1-[7-octanoyloxy-6-(octanoyloxymethyl)heptanoyl]oxyhexadecan-4-yl] pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-[1-[7-octanoyloxy-6-(octanoyloxymethyl)heptanoyl]oxyhexadecan-4-yl] pyrrolidine-1,2-dicarboxylate has a molecular weight of 866.27 g/mol, XLogP of 12.92, 38 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-[1-[7-octanoyloxy-6-(octanoyloxymethyl)heptanoyl]oxyhexadecan-4-yl] pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 118168805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).