2-decyltetradecyl N-[3-[(2-decyltetradecoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate

C60H118N2O4 — CID 71587599

IUPAC2-decyltetradecyl N-[3-[(2-decyltetradecoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)COC(=O)NCC1(C)CC(NC(=O)OCC(CCCCCCCCCC)CCCCCCCCCCCC)CC(C)(C)C1
InChIInChI=1S/C60H118N2O4/c1-8-12-16-20-24-28-30-34-38-41-45-54(44-40-36-32-26-22-18-14-10-3)50-65-57(63)61-53-60(7)49-56(48-59(5,6)52-60)62-58(64)66-51-55(46-42-37-33-27-23-19-15-11-4)47-43-39-35-31-29-25-21-17-13-9-2/h54-56H,8-53H2,1-7H3,(H,61,63)(H,62,64)
InChIKeySSTPOAUVESWRJG-UHFFFAOYSA-N
MW931.61 g/mol
LogP19.94
Rot. Bonds47

About 2-decyltetradecyl N-[3-[(2-decyltetradecoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate

2-decyltetradecyl N-[3-[(2-decyltetradecoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate (PubChem CID 71587599) has the molecular formula C60H118N2O4 and a molecular weight of 931.61 g/mol. Its IUPAC name is 2-decyltetradecyl N-[3-[(2-decyltetradecoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate.

Molecular Properties

Compound Name2-decyltetradecyl N-[3-[(2-decyltetradecoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate
PubChem CID71587599
Molecular FormulaC60H118N2O4
Molecular Weight931.61 g/mol
Exact Mass930.91
IUPAC Name2-decyltetradecyl N-[3-[(2-decyltetradecoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)COC(=O)NCC1(C)CC(NC(=O)OCC(CCCCCCCCCC)CCCCCCCCCCCC)CC(C)(C)C1
InChIInChI=1S/C60H118N2O4/c1-8-12-16-20-24-28-30-34-38-41-45-54(44-40-36-32-26-22-18-14-10-3)50-65-57(63)61-53-60(7)49-56(48-59(5,6)52-60)62-58(64)66-51-55(46-42-37-33-27-23-19-15-11-4)47-43-39-35-31-29-25-21-17-13-9-2/h54-56H,8-53H2,1-7H3,(H,61,63)(H,62,64)
InChIKeySSTPOAUVESWRJG-UHFFFAOYSA-N
XLogP19.94
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds47
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500931.61
LogP ≤ 519.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-decyltetradecyl N-[3-[(2-decyltetradecoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate with MolForge

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Related Compounds

Diethylhexyl IPDI
CID 54482767
Dioctyldodecyl IPDI
CID 59172071
Dihexyldecyl IPDI
CID 71587600
Dioctyldecyl IPDI
CID 71587601
Dibutylhexyl IPDI
CID 71587602
Carbamic acid, [3-[[[(isododecyloxy)carbonyl]amino]methyl]-3,5,5-trimethylcyclohexyl]-, isododecyl ester
CID 165362812
Ethyl (3-{[(ethoxycarbonyl)amino]methyl}-3,5,5-trimethylcyclohexyl)carbamate
CID 2931362
2-fluoroethyl N-[3-[(butoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate
CID 57527068
2,2-difluoropropyl N-[3-[(butoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate
CID 58289260
2-fluoroethyl N-[3-(cyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamate
CID 58937548
butyl N-[[5-(carbonofluoridoylamino)-1,3,3-trimethylcyclohexyl]methyl]carbamate
CID 59841326
Carbamic acid, (3-((((isotetradecyloxyl)carbonyl)amino)methyl)-3,5,5-trimethylcyclohexyl)-isotetradecyl ester
CID 72941748

Frequently Asked Questions

What is the IUPAC name of 2-decyltetradecyl N-[3-[(2-decyltetradecoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate?
The IUPAC name of 2-decyltetradecyl N-[3-[(2-decyltetradecoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate (CID 71587599) is 2-decyltetradecyl N-[3-[(2-decyltetradecoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate.
What is the SMILES notation for 2-decyltetradecyl N-[3-[(2-decyltetradecoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate?
The canonical SMILES for 2-decyltetradecyl N-[3-[(2-decyltetradecoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate is CCCCCCCCCCCCC(CCCCCCCCCC)COC(=O)NCC1(C)CC(NC(=O)OCC(CCCCCCCCCC)CCCCCCCCCCCC)CC(C)(C)C1.
What is the InChIKey of 2-decyltetradecyl N-[3-[(2-decyltetradecoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate?
The InChIKey is SSTPOAUVESWRJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H118N2O4/c1-8-12-16-20-24-28-30-34-38-41-45-54(44-40-36-32-26-22-18-14-10-3)50-65-57(63)61-53-60(7)49-56(48-59(5,6)52-60)62-58(64)66-51-55(46-42-37-33-27-23-19-15-11-4)47-43-39-35-31-29-25-21-17-13-9-2/h54-56H,8-53H2,1-7H3,(H,61,63)(H,62,64).
What are the key properties of 2-decyltetradecyl N-[3-[(2-decyltetradecoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate?
2-decyltetradecyl N-[3-[(2-decyltetradecoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate has a molecular weight of 931.61 g/mol, XLogP of 19.94, 47 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-decyltetradecyl N-[3-[(2-decyltetradecoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate is sourced from PubChem (CID 71587599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).