10-methylundecyl N-[[1,3,3-trimethyl-5-(10-methylundecoxycarbonylamino)cyclohexyl]methyl]carbamate

C36H70N2O4 — CID 165362812

IUPAC10-methylundecyl N-[[1,3,3-trimethyl-5-(10-methylundecoxycarbonylamino)cyclohexyl]methyl]carbamate
SMILESCC(C)CCCCCCCCCOC(=O)NCC1(C)CC(NC(=O)OCCCCCCCCCC(C)C)CC(C)(C)C1
InChIInChI=1S/C36H70N2O4/c1-30(2)22-18-14-10-8-12-16-20-24-41-33(39)37-29-36(7)27-32(26-35(5,6)28-36)38-34(40)42-25-21-17-13-9-11-15-19-23-31(3)4/h30-32H,8-29H2,1-7H3,(H,37,39)(H,38,40)
InChIKeyDXKNETNKUHINMM-UHFFFAOYSA-N
MW594.97 g/mol
LogP10.58
Rot. Bonds23

About 10-methylundecyl N-[[1,3,3-trimethyl-5-(10-methylundecoxycarbonylamino)cyclohexyl]methyl]carbamate

10-methylundecyl N-[[1,3,3-trimethyl-5-(10-methylundecoxycarbonylamino)cyclohexyl]methyl]carbamate (PubChem CID 165362812) has the molecular formula C36H70N2O4 and a molecular weight of 594.97 g/mol. Its IUPAC name is 10-methylundecyl N-[[1,3,3-trimethyl-5-(10-methylundecoxycarbonylamino)cyclohexyl]methyl]carbamate.

Molecular Properties

Compound Name10-methylundecyl N-[[1,3,3-trimethyl-5-(10-methylundecoxycarbonylamino)cyclohexyl]methyl]carbamate
PubChem CID165362812
Molecular FormulaC36H70N2O4
Molecular Weight594.97 g/mol
Exact Mass594.53
IUPAC Name10-methylundecyl N-[[1,3,3-trimethyl-5-(10-methylundecoxycarbonylamino)cyclohexyl]methyl]carbamate
SMILESCC(C)CCCCCCCCCOC(=O)NCC1(C)CC(NC(=O)OCCCCCCCCCC(C)C)CC(C)(C)C1
InChIInChI=1S/C36H70N2O4/c1-30(2)22-18-14-10-8-12-16-20-24-41-33(39)37-29-36(7)27-32(26-35(5,6)28-36)38-34(40)42-25-21-17-13-9-11-15-19-23-31(3)4/h30-32H,8-29H2,1-7H3,(H,37,39)(H,38,40)
InChIKeyDXKNETNKUHINMM-UHFFFAOYSA-N
XLogP10.58
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.97
LogP ≤ 510.58
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 10-methylundecyl N-[[1,3,3-trimethyl-5-(10-methylundecoxycarbonylamino)cyclohexyl]methyl]carbamate?
The IUPAC name of 10-methylundecyl N-[[1,3,3-trimethyl-5-(10-methylundecoxycarbonylamino)cyclohexyl]methyl]carbamate (CID 165362812) is 10-methylundecyl N-[[1,3,3-trimethyl-5-(10-methylundecoxycarbonylamino)cyclohexyl]methyl]carbamate.
What is the SMILES notation for 10-methylundecyl N-[[1,3,3-trimethyl-5-(10-methylundecoxycarbonylamino)cyclohexyl]methyl]carbamate?
The canonical SMILES for 10-methylundecyl N-[[1,3,3-trimethyl-5-(10-methylundecoxycarbonylamino)cyclohexyl]methyl]carbamate is CC(C)CCCCCCCCCOC(=O)NCC1(C)CC(NC(=O)OCCCCCCCCCC(C)C)CC(C)(C)C1.
What is the InChIKey of 10-methylundecyl N-[[1,3,3-trimethyl-5-(10-methylundecoxycarbonylamino)cyclohexyl]methyl]carbamate?
The InChIKey is DXKNETNKUHINMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H70N2O4/c1-30(2)22-18-14-10-8-12-16-20-24-41-33(39)37-29-36(7)27-32(26-35(5,6)28-36)38-34(40)42-25-21-17-13-9-11-15-19-23-31(3)4/h30-32H,8-29H2,1-7H3,(H,37,39)(H,38,40).
What are the key properties of 10-methylundecyl N-[[1,3,3-trimethyl-5-(10-methylundecoxycarbonylamino)cyclohexyl]methyl]carbamate?
10-methylundecyl N-[[1,3,3-trimethyl-5-(10-methylundecoxycarbonylamino)cyclohexyl]methyl]carbamate has a molecular weight of 594.97 g/mol, XLogP of 10.58, 23 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methylundecyl N-[[1,3,3-trimethyl-5-(10-methylundecoxycarbonylamino)cyclohexyl]methyl]carbamate is sourced from PubChem (CID 165362812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).