2-hexyldecyl N-[3-[(2-hexyldecoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate

C44H86N2O4 — CID 71587600

IUPAC2-hexyldecyl N-[3-[(2-hexyldecoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate
SMILESCCCCCCCCC(CCCCCC)COC(=O)NCC1(C)CC(NC(=O)OCC(CCCCCC)CCCCCCCC)CC(C)(C)C1
InChIInChI=1S/C44H86N2O4/c1-8-12-16-20-22-26-30-38(28-24-18-14-10-3)34-49-41(47)45-37-44(7)33-40(32-43(5,6)36-44)46-42(48)50-35-39(29-25-19-15-11-4)31-27-23-21-17-13-9-2/h38-40H,8-37H2,1-7H3,(H,45,47)(H,46,48)
InChIKeyXXRXLPISWRNWDZ-UHFFFAOYSA-N
MW707.18 g/mol
LogP13.70
Rot. Bonds31

About 2-hexyldecyl N-[3-[(2-hexyldecoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate

2-hexyldecyl N-[3-[(2-hexyldecoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate (PubChem CID 71587600) has the molecular formula C44H86N2O4 and a molecular weight of 707.18 g/mol. Its IUPAC name is 2-hexyldecyl N-[3-[(2-hexyldecoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate.

Molecular Properties

Compound Name2-hexyldecyl N-[3-[(2-hexyldecoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate
PubChem CID71587600
Molecular FormulaC44H86N2O4
Molecular Weight707.18 g/mol
Exact Mass706.66
IUPAC Name2-hexyldecyl N-[3-[(2-hexyldecoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate
SMILESCCCCCCCCC(CCCCCC)COC(=O)NCC1(C)CC(NC(=O)OCC(CCCCCC)CCCCCCCC)CC(C)(C)C1
InChIInChI=1S/C44H86N2O4/c1-8-12-16-20-22-26-30-38(28-24-18-14-10-3)34-49-41(47)45-37-44(7)33-40(32-43(5,6)36-44)46-42(48)50-35-39(29-25-19-15-11-4)31-27-23-21-17-13-9-2/h38-40H,8-37H2,1-7H3,(H,45,47)(H,46,48)
InChIKeyXXRXLPISWRNWDZ-UHFFFAOYSA-N
XLogP13.70
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds31
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.18
LogP ≤ 513.70
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-hexyldecyl N-[3-[(2-hexyldecoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate?
The IUPAC name of 2-hexyldecyl N-[3-[(2-hexyldecoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate (CID 71587600) is 2-hexyldecyl N-[3-[(2-hexyldecoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate.
What is the SMILES notation for 2-hexyldecyl N-[3-[(2-hexyldecoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate?
The canonical SMILES for 2-hexyldecyl N-[3-[(2-hexyldecoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate is CCCCCCCCC(CCCCCC)COC(=O)NCC1(C)CC(NC(=O)OCC(CCCCCC)CCCCCCCC)CC(C)(C)C1.
What is the InChIKey of 2-hexyldecyl N-[3-[(2-hexyldecoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate?
The InChIKey is XXRXLPISWRNWDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H86N2O4/c1-8-12-16-20-22-26-30-38(28-24-18-14-10-3)34-49-41(47)45-37-44(7)33-40(32-43(5,6)36-44)46-42(48)50-35-39(29-25-19-15-11-4)31-27-23-21-17-13-9-2/h38-40H,8-37H2,1-7H3,(H,45,47)(H,46,48).
What are the key properties of 2-hexyldecyl N-[3-[(2-hexyldecoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate?
2-hexyldecyl N-[3-[(2-hexyldecoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate has a molecular weight of 707.18 g/mol, XLogP of 13.70, 31 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyldecyl N-[3-[(2-hexyldecoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate is sourced from PubChem (CID 71587600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).