2-octyldodecyl N-[[1,3,3-trimethyl-5-(2-octyldodecoxycarbonylamino)cyclohexyl]methyl]carbamate

C52H102N2O4 — CID 59172071

IUPAC2-octyldodecyl N-[[1,3,3-trimethyl-5-(2-octyldodecoxycarbonylamino)cyclohexyl]methyl]carbamate
SMILESCCCCCCCCCCC(CCCCCCCC)COC(=O)NCC1(C)CC(NC(=O)OCC(CCCCCCCC)CCCCCCCCCC)CC(C)(C)C1
InChIInChI=1S/C52H102N2O4/c1-8-12-16-20-24-26-30-34-37-46(36-32-28-22-18-14-10-3)42-57-49(55)53-45-52(7)41-48(40-51(5,6)44-52)54-50(56)58-43-47(38-33-29-23-19-15-11-4)39-35-31-27-25-21-17-13-9-2/h46-48H,8-45H2,1-7H3,(H,53,55)(H,54,56)
InChIKeyAWOTXJMTZAPRFT-UHFFFAOYSA-N
MW819.40 g/mol
LogP16.82
Rot. Bonds39

About 2-octyldodecyl N-[[1,3,3-trimethyl-5-(2-octyldodecoxycarbonylamino)cyclohexyl]methyl]carbamate

2-octyldodecyl N-[[1,3,3-trimethyl-5-(2-octyldodecoxycarbonylamino)cyclohexyl]methyl]carbamate (PubChem CID 59172071) has the molecular formula C52H102N2O4 and a molecular weight of 819.40 g/mol. Its IUPAC name is 2-octyldodecyl N-[[1,3,3-trimethyl-5-(2-octyldodecoxycarbonylamino)cyclohexyl]methyl]carbamate.

Molecular Properties

Compound Name2-octyldodecyl N-[[1,3,3-trimethyl-5-(2-octyldodecoxycarbonylamino)cyclohexyl]methyl]carbamate
PubChem CID59172071
Molecular FormulaC52H102N2O4
Molecular Weight819.40 g/mol
Exact Mass818.78
IUPAC Name2-octyldodecyl N-[[1,3,3-trimethyl-5-(2-octyldodecoxycarbonylamino)cyclohexyl]methyl]carbamate
SMILESCCCCCCCCCCC(CCCCCCCC)COC(=O)NCC1(C)CC(NC(=O)OCC(CCCCCCCC)CCCCCCCCCC)CC(C)(C)C1
InChIInChI=1S/C52H102N2O4/c1-8-12-16-20-24-26-30-34-37-46(36-32-28-22-18-14-10-3)42-57-49(55)53-45-52(7)41-48(40-51(5,6)44-52)54-50(56)58-43-47(38-33-29-23-19-15-11-4)39-35-31-27-25-21-17-13-9-2/h46-48H,8-45H2,1-7H3,(H,53,55)(H,54,56)
InChIKeyAWOTXJMTZAPRFT-UHFFFAOYSA-N
XLogP16.82
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds39
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.40
LogP ≤ 516.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-octyldodecyl N-[[1,3,3-trimethyl-5-(2-octyldodecoxycarbonylamino)cyclohexyl]methyl]carbamate?
The IUPAC name of 2-octyldodecyl N-[[1,3,3-trimethyl-5-(2-octyldodecoxycarbonylamino)cyclohexyl]methyl]carbamate (CID 59172071) is 2-octyldodecyl N-[[1,3,3-trimethyl-5-(2-octyldodecoxycarbonylamino)cyclohexyl]methyl]carbamate.
What is the SMILES notation for 2-octyldodecyl N-[[1,3,3-trimethyl-5-(2-octyldodecoxycarbonylamino)cyclohexyl]methyl]carbamate?
The canonical SMILES for 2-octyldodecyl N-[[1,3,3-trimethyl-5-(2-octyldodecoxycarbonylamino)cyclohexyl]methyl]carbamate is CCCCCCCCCCC(CCCCCCCC)COC(=O)NCC1(C)CC(NC(=O)OCC(CCCCCCCC)CCCCCCCCCC)CC(C)(C)C1.
What is the InChIKey of 2-octyldodecyl N-[[1,3,3-trimethyl-5-(2-octyldodecoxycarbonylamino)cyclohexyl]methyl]carbamate?
The InChIKey is AWOTXJMTZAPRFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H102N2O4/c1-8-12-16-20-24-26-30-34-37-46(36-32-28-22-18-14-10-3)42-57-49(55)53-45-52(7)41-48(40-51(5,6)44-52)54-50(56)58-43-47(38-33-29-23-19-15-11-4)39-35-31-27-25-21-17-13-9-2/h46-48H,8-45H2,1-7H3,(H,53,55)(H,54,56).
What are the key properties of 2-octyldodecyl N-[[1,3,3-trimethyl-5-(2-octyldodecoxycarbonylamino)cyclohexyl]methyl]carbamate?
2-octyldodecyl N-[[1,3,3-trimethyl-5-(2-octyldodecoxycarbonylamino)cyclohexyl]methyl]carbamate has a molecular weight of 819.40 g/mol, XLogP of 16.82, 39 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octyldodecyl N-[[1,3,3-trimethyl-5-(2-octyldodecoxycarbonylamino)cyclohexyl]methyl]carbamate is sourced from PubChem (CID 59172071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).