[1-ethyl-2,3-bis(tetradecylcarbamoyloxy)cyclopropyl]methyl N-tetradecylcarbamate

C51H99N3O6 — CID 59982807

IUPAC[1-ethyl-2,3-bis(tetradecylcarbamoyloxy)cyclopropyl]methyl N-tetradecylcarbamate
SMILESCCCCCCCCCCCCCCNC(=O)OCC1(CC)C(OC(=O)NCCCCCCCCCCCCCC)C1OC(=O)NCCCCCCCCCCCCCC
InChIInChI=1S/C51H99N3O6/c1-5-9-12-15-18-21-24-27-30-33-36-39-42-52-48(55)58-45-51(8-4)46(59-49(56)53-43-40-37-34-31-28-25-22-19-16-13-10-6-2)47(51)60-50(57)54-44-41-38-35-32-29-26-23-20-17-14-11-7-3/h46-47H,5-45H2,1-4H3,(H,52,55)(H,53,56)(H,54,57)
InChIKeyIPFNOSNVLHXQAE-UHFFFAOYSA-N
MW850.37 g/mol
LogP15.42
Rot. Bonds44

About [1-ethyl-2,3-bis(tetradecylcarbamoyloxy)cyclopropyl]methyl N-tetradecylcarbamate

[1-ethyl-2,3-bis(tetradecylcarbamoyloxy)cyclopropyl]methyl N-tetradecylcarbamate (PubChem CID 59982807) has the molecular formula C51H99N3O6 and a molecular weight of 850.37 g/mol. Its IUPAC name is [1-ethyl-2,3-bis(tetradecylcarbamoyloxy)cyclopropyl]methyl N-tetradecylcarbamate.

Molecular Properties

Compound Name[1-ethyl-2,3-bis(tetradecylcarbamoyloxy)cyclopropyl]methyl N-tetradecylcarbamate
PubChem CID59982807
Molecular FormulaC51H99N3O6
Molecular Weight850.37 g/mol
Exact Mass849.75
IUPAC Name[1-ethyl-2,3-bis(tetradecylcarbamoyloxy)cyclopropyl]methyl N-tetradecylcarbamate
SMILESCCCCCCCCCCCCCCNC(=O)OCC1(CC)C(OC(=O)NCCCCCCCCCCCCCC)C1OC(=O)NCCCCCCCCCCCCCC
InChIInChI=1S/C51H99N3O6/c1-5-9-12-15-18-21-24-27-30-33-36-39-42-52-48(55)58-45-51(8-4)46(59-49(56)53-43-40-37-34-31-28-25-22-19-16-13-10-6-2)47(51)60-50(57)54-44-41-38-35-32-29-26-23-20-17-14-11-7-3/h46-47H,5-45H2,1-4H3,(H,52,55)(H,53,56)(H,54,57)
InChIKeyIPFNOSNVLHXQAE-UHFFFAOYSA-N
XLogP15.42
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds44
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.37
LogP ≤ 515.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

undecyl N-octylcarbamate
CID 168918698
propyl N-octylcarbamate
CID 18951449
propyl N-nonylcarbamate
CID 91709550
37-(octadecylcarbamoyloxy)heptatriacontyl N-octadecylcarbamate
CID 156779925
hexyl N-tetradecylcarbamate
CID 91739120
2-fluoroethyl N-hexylcarbamate
CID 87287131
chloromethyl N-decylcarbamate
CID 177224854
azane;octyl N-octylcarbamate
CID 175531380
methyl N-nonylcarbamate
CID 5102101
2-hydroxyethyl N-heptylcarbamate
CID 124705283
ethyl N-pentylcarbamate;molecular hydrogen
CID 144707545
2-bromoethyl N-octadecylcarbamate
CID 59133738

Frequently Asked Questions

What is the IUPAC name of [1-ethyl-2,3-bis(tetradecylcarbamoyloxy)cyclopropyl]methyl N-tetradecylcarbamate?
The IUPAC name of [1-ethyl-2,3-bis(tetradecylcarbamoyloxy)cyclopropyl]methyl N-tetradecylcarbamate (CID 59982807) is [1-ethyl-2,3-bis(tetradecylcarbamoyloxy)cyclopropyl]methyl N-tetradecylcarbamate.
What is the SMILES notation for [1-ethyl-2,3-bis(tetradecylcarbamoyloxy)cyclopropyl]methyl N-tetradecylcarbamate?
The canonical SMILES for [1-ethyl-2,3-bis(tetradecylcarbamoyloxy)cyclopropyl]methyl N-tetradecylcarbamate is CCCCCCCCCCCCCCNC(=O)OCC1(CC)C(OC(=O)NCCCCCCCCCCCCCC)C1OC(=O)NCCCCCCCCCCCCCC.
What is the InChIKey of [1-ethyl-2,3-bis(tetradecylcarbamoyloxy)cyclopropyl]methyl N-tetradecylcarbamate?
The InChIKey is IPFNOSNVLHXQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H99N3O6/c1-5-9-12-15-18-21-24-27-30-33-36-39-42-52-48(55)58-45-51(8-4)46(59-49(56)53-43-40-37-34-31-28-25-22-19-16-13-10-6-2)47(51)60-50(57)54-44-41-38-35-32-29-26-23-20-17-14-11-7-3/h46-47H,5-45H2,1-4H3,(H,52,55)(H,53,56)(H,54,57).
What are the key properties of [1-ethyl-2,3-bis(tetradecylcarbamoyloxy)cyclopropyl]methyl N-tetradecylcarbamate?
[1-ethyl-2,3-bis(tetradecylcarbamoyloxy)cyclopropyl]methyl N-tetradecylcarbamate has a molecular weight of 850.37 g/mol, XLogP of 15.42, 44 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-ethyl-2,3-bis(tetradecylcarbamoyloxy)cyclopropyl]methyl N-tetradecylcarbamate is sourced from PubChem (CID 59982807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).