2-ethylhexyl N-[3-[(2-ethylhexoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate

C28H54N2O4 — CID 54482767

IUPAC2-ethylhexyl N-[3-[(2-ethylhexoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate
SMILESCCCCC(CC)COC(=O)NCC1(C)CC(NC(=O)OCC(CC)CCCC)CC(C)(C)C1
InChIInChI=1S/C28H54N2O4/c1-8-12-14-22(10-3)18-33-25(31)29-21-28(7)17-24(16-27(5,6)20-28)30-26(32)34-19-23(11-4)15-13-9-2/h22-24H,8-21H2,1-7H3,(H,29,31)(H,30,32)
InChIKeyXQEIGFORGRLJGC-UHFFFAOYSA-N
MW482.75 g/mol
LogP7.46
Rot. Bonds15

About 2-ethylhexyl N-[3-[(2-ethylhexoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate

2-ethylhexyl N-[3-[(2-ethylhexoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate (PubChem CID 54482767) has the molecular formula C28H54N2O4 and a molecular weight of 482.75 g/mol. Its IUPAC name is 2-ethylhexyl N-[3-[(2-ethylhexoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate.

Molecular Properties

Compound Name2-ethylhexyl N-[3-[(2-ethylhexoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate
PubChem CID54482767
Molecular FormulaC28H54N2O4
Molecular Weight482.75 g/mol
Exact Mass482.41
IUPAC Name2-ethylhexyl N-[3-[(2-ethylhexoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate
SMILESCCCCC(CC)COC(=O)NCC1(C)CC(NC(=O)OCC(CC)CCCC)CC(C)(C)C1
InChIInChI=1S/C28H54N2O4/c1-8-12-14-22(10-3)18-33-25(31)29-21-28(7)17-24(16-27(5,6)20-28)30-26(32)34-19-23(11-4)15-13-9-2/h22-24H,8-21H2,1-7H3,(H,29,31)(H,30,32)
InChIKeyXQEIGFORGRLJGC-UHFFFAOYSA-N
XLogP7.46
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.75
LogP ≤ 57.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl N-[3-[(2-ethylhexoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate?
The IUPAC name of 2-ethylhexyl N-[3-[(2-ethylhexoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate (CID 54482767) is 2-ethylhexyl N-[3-[(2-ethylhexoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate.
What is the SMILES notation for 2-ethylhexyl N-[3-[(2-ethylhexoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate?
The canonical SMILES for 2-ethylhexyl N-[3-[(2-ethylhexoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate is CCCCC(CC)COC(=O)NCC1(C)CC(NC(=O)OCC(CC)CCCC)CC(C)(C)C1.
What is the InChIKey of 2-ethylhexyl N-[3-[(2-ethylhexoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate?
The InChIKey is XQEIGFORGRLJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54N2O4/c1-8-12-14-22(10-3)18-33-25(31)29-21-28(7)17-24(16-27(5,6)20-28)30-26(32)34-19-23(11-4)15-13-9-2/h22-24H,8-21H2,1-7H3,(H,29,31)(H,30,32).
What are the key properties of 2-ethylhexyl N-[3-[(2-ethylhexoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate?
2-ethylhexyl N-[3-[(2-ethylhexoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate has a molecular weight of 482.75 g/mol, XLogP of 7.46, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl N-[3-[(2-ethylhexoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate is sourced from PubChem (CID 54482767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).