2-butylhexyl N-[3-[(2-butylhexoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate

C32H62N2O4 — CID 71587602

IUPAC2-butylhexyl N-[3-[(2-butylhexoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate
SMILESCCCCC(CCCC)COC(=O)NCC1(C)CC(NC(=O)OCC(CCCC)CCCC)CC(C)(C)C1
InChIInChI=1S/C32H62N2O4/c1-8-12-16-26(17-13-9-2)22-37-29(35)33-25-32(7)21-28(20-31(5,6)24-32)34-30(36)38-23-27(18-14-10-3)19-15-11-4/h26-28H,8-25H2,1-7H3,(H,33,35)(H,34,36)
InChIKeyZLGPLJMQGGRWTL-UHFFFAOYSA-N
MW538.86 g/mol
LogP9.02
Rot. Bonds19

About 2-butylhexyl N-[3-[(2-butylhexoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate

2-butylhexyl N-[3-[(2-butylhexoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate (PubChem CID 71587602) has the molecular formula C32H62N2O4 and a molecular weight of 538.86 g/mol. Its IUPAC name is 2-butylhexyl N-[3-[(2-butylhexoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate.

Molecular Properties

Compound Name2-butylhexyl N-[3-[(2-butylhexoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate
PubChem CID71587602
Molecular FormulaC32H62N2O4
Molecular Weight538.86 g/mol
Exact Mass538.47
IUPAC Name2-butylhexyl N-[3-[(2-butylhexoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate
SMILESCCCCC(CCCC)COC(=O)NCC1(C)CC(NC(=O)OCC(CCCC)CCCC)CC(C)(C)C1
InChIInChI=1S/C32H62N2O4/c1-8-12-16-26(17-13-9-2)22-37-29(35)33-25-32(7)21-28(20-31(5,6)24-32)34-30(36)38-23-27(18-14-10-3)19-15-11-4/h26-28H,8-25H2,1-7H3,(H,33,35)(H,34,36)
InChIKeyZLGPLJMQGGRWTL-UHFFFAOYSA-N
XLogP9.02
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.86
LogP ≤ 59.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-butylhexyl N-[3-[(2-butylhexoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate?
The IUPAC name of 2-butylhexyl N-[3-[(2-butylhexoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate (CID 71587602) is 2-butylhexyl N-[3-[(2-butylhexoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate.
What is the SMILES notation for 2-butylhexyl N-[3-[(2-butylhexoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate?
The canonical SMILES for 2-butylhexyl N-[3-[(2-butylhexoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate is CCCCC(CCCC)COC(=O)NCC1(C)CC(NC(=O)OCC(CCCC)CCCC)CC(C)(C)C1.
What is the InChIKey of 2-butylhexyl N-[3-[(2-butylhexoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate?
The InChIKey is ZLGPLJMQGGRWTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H62N2O4/c1-8-12-16-26(17-13-9-2)22-37-29(35)33-25-32(7)21-28(20-31(5,6)24-32)34-30(36)38-23-27(18-14-10-3)19-15-11-4/h26-28H,8-25H2,1-7H3,(H,33,35)(H,34,36).
What are the key properties of 2-butylhexyl N-[3-[(2-butylhexoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate?
2-butylhexyl N-[3-[(2-butylhexoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate has a molecular weight of 538.86 g/mol, XLogP of 9.02, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylhexyl N-[3-[(2-butylhexoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate is sourced from PubChem (CID 71587602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).