2-octyldecyl N-[[1,3,3-trimethyl-5-(2-octyldecoxycarbonylamino)cyclohexyl]methyl]carbamate

C48H94N2O4 — CID 71587601

IUPAC2-octyldecyl N-[[1,3,3-trimethyl-5-(2-octyldecoxycarbonylamino)cyclohexyl]methyl]carbamate
SMILESCCCCCCCCC(CCCCCCCC)COC(=O)NCC1(C)CC(NC(=O)OCC(CCCCCCCC)CCCCCCCC)CC(C)(C)C1
InChIInChI=1S/C48H94N2O4/c1-8-12-16-20-24-28-32-42(33-29-25-21-17-13-9-2)38-53-45(51)49-41-48(7)37-44(36-47(5,6)40-48)50-46(52)54-39-43(34-30-26-22-18-14-10-3)35-31-27-23-19-15-11-4/h42-44H,8-41H2,1-7H3,(H,49,51)(H,50,52)
InChIKeyUNPITQLQSYOPNI-UHFFFAOYSA-N
MW763.29 g/mol
LogP15.26
Rot. Bonds35

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

2-octyldecyl N-[[1,3,3-trimethyl-5-(2-octyldecoxycarbonylamino)cyclohexyl]methyl]carbamate (PubChem CID 71587601) has the molecular formula C48H94N2O4 and a molecular weight of 763.29 g/mol. Its IUPAC name is 2-octyldecyl N-[[1,3,3-trimethyl-5-(2-octyldecoxycarbonylamino)cyclohexyl]methyl]carbamate.

Molecular Properties

Compound Name2-octyldecyl N-[[1,3,3-trimethyl-5-(2-octyldecoxycarbonylamino)cyclohexyl]methyl]carbamate
PubChem CID71587601
Molecular FormulaC48H94N2O4
Molecular Weight763.29 g/mol
Exact Mass762.72
IUPAC Name2-octyldecyl N-[[1,3,3-trimethyl-5-(2-octyldecoxycarbonylamino)cyclohexyl]methyl]carbamate
SMILESCCCCCCCCC(CCCCCCCC)COC(=O)NCC1(C)CC(NC(=O)OCC(CCCCCCCC)CCCCCCCC)CC(C)(C)C1
InChIInChI=1S/C48H94N2O4/c1-8-12-16-20-24-28-32-42(33-29-25-21-17-13-9-2)38-53-45(51)49-41-48(7)37-44(36-47(5,6)40-48)50-46(52)54-39-43(34-30-26-22-18-14-10-3)35-31-27-23-19-15-11-4/h42-44H,8-41H2,1-7H3,(H,49,51)(H,50,52)
InChIKeyUNPITQLQSYOPNI-UHFFFAOYSA-N
XLogP15.26
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds35
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.29
LogP ≤ 515.26
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-octyldecyl N-[[1,3,3-trimethyl-5-(2-octyldecoxycarbonylamino)cyclohexyl]methyl]carbamate?
The IUPAC name of 2-octyldecyl N-[[1,3,3-trimethyl-5-(2-octyldecoxycarbonylamino)cyclohexyl]methyl]carbamate (CID 71587601) is 2-octyldecyl N-[[1,3,3-trimethyl-5-(2-octyldecoxycarbonylamino)cyclohexyl]methyl]carbamate.
What is the SMILES notation for 2-octyldecyl N-[[1,3,3-trimethyl-5-(2-octyldecoxycarbonylamino)cyclohexyl]methyl]carbamate?
The canonical SMILES for 2-octyldecyl N-[[1,3,3-trimethyl-5-(2-octyldecoxycarbonylamino)cyclohexyl]methyl]carbamate is CCCCCCCCC(CCCCCCCC)COC(=O)NCC1(C)CC(NC(=O)OCC(CCCCCCCC)CCCCCCCC)CC(C)(C)C1.
What is the InChIKey of 2-octyldecyl N-[[1,3,3-trimethyl-5-(2-octyldecoxycarbonylamino)cyclohexyl]methyl]carbamate?
The InChIKey is UNPITQLQSYOPNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H94N2O4/c1-8-12-16-20-24-28-32-42(33-29-25-21-17-13-9-2)38-53-45(51)49-41-48(7)37-44(36-47(5,6)40-48)50-46(52)54-39-43(34-30-26-22-18-14-10-3)35-31-27-23-19-15-11-4/h42-44H,8-41H2,1-7H3,(H,49,51)(H,50,52).
What are the key properties of 2-octyldecyl N-[[1,3,3-trimethyl-5-(2-octyldecoxycarbonylamino)cyclohexyl]methyl]carbamate?
2-octyldecyl N-[[1,3,3-trimethyl-5-(2-octyldecoxycarbonylamino)cyclohexyl]methyl]carbamate has a molecular weight of 763.29 g/mol, XLogP of 15.26, 35 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octyldecyl N-[[1,3,3-trimethyl-5-(2-octyldecoxycarbonylamino)cyclohexyl]methyl]carbamate is sourced from PubChem (CID 71587601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).