2-butyldecyl N-[3-[(2-butyldecoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate

C40H78N2O4 — CID 72941748

IUPAC2-butyldecyl N-[3-[(2-butyldecoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate
SMILESCCCCCCCCC(CCCC)COC(=O)NCC1(C)CC(NC(=O)OCC(CCCC)CCCCCCCC)CC(C)(C)C1
InChIInChI=1S/C40H78N2O4/c1-8-12-16-18-20-22-26-34(24-14-10-3)30-45-37(43)41-33-40(7)29-36(28-39(5,6)32-40)42-38(44)46-31-35(25-15-11-4)27-23-21-19-17-13-9-2/h34-36H,8-33H2,1-7H3,(H,41,43)(H,42,44)
InChIKeyLYJHSFYLDITYPA-UHFFFAOYSA-N
MW651.07 g/mol
LogP12.14
Rot. Bonds27

About 2-butyldecyl N-[3-[(2-butyldecoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate

2-butyldecyl N-[3-[(2-butyldecoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate (PubChem CID 72941748) has the molecular formula C40H78N2O4 and a molecular weight of 651.07 g/mol. Its IUPAC name is 2-butyldecyl N-[3-[(2-butyldecoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate.

Molecular Properties

Compound Name2-butyldecyl N-[3-[(2-butyldecoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate
PubChem CID72941748
Molecular FormulaC40H78N2O4
Molecular Weight651.07 g/mol
Exact Mass650.60
IUPAC Name2-butyldecyl N-[3-[(2-butyldecoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate
SMILESCCCCCCCCC(CCCC)COC(=O)NCC1(C)CC(NC(=O)OCC(CCCC)CCCCCCCC)CC(C)(C)C1
InChIInChI=1S/C40H78N2O4/c1-8-12-16-18-20-22-26-34(24-14-10-3)30-45-37(43)41-33-40(7)29-36(28-39(5,6)32-40)42-38(44)46-31-35(25-15-11-4)27-23-21-19-17-13-9-2/h34-36H,8-33H2,1-7H3,(H,41,43)(H,42,44)
InChIKeyLYJHSFYLDITYPA-UHFFFAOYSA-N
XLogP12.14
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.07
LogP ≤ 512.14
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-butyldecyl N-[3-[(2-butyldecoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate?
The IUPAC name of 2-butyldecyl N-[3-[(2-butyldecoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate (CID 72941748) is 2-butyldecyl N-[3-[(2-butyldecoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate.
What is the SMILES notation for 2-butyldecyl N-[3-[(2-butyldecoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate?
The canonical SMILES for 2-butyldecyl N-[3-[(2-butyldecoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate is CCCCCCCCC(CCCC)COC(=O)NCC1(C)CC(NC(=O)OCC(CCCC)CCCCCCCC)CC(C)(C)C1.
What is the InChIKey of 2-butyldecyl N-[3-[(2-butyldecoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate?
The InChIKey is LYJHSFYLDITYPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H78N2O4/c1-8-12-16-18-20-22-26-34(24-14-10-3)30-45-37(43)41-33-40(7)29-36(28-39(5,6)32-40)42-38(44)46-31-35(25-15-11-4)27-23-21-19-17-13-9-2/h34-36H,8-33H2,1-7H3,(H,41,43)(H,42,44).
What are the key properties of 2-butyldecyl N-[3-[(2-butyldecoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate?
2-butyldecyl N-[3-[(2-butyldecoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate has a molecular weight of 651.07 g/mol, XLogP of 12.14, 27 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyldecyl N-[3-[(2-butyldecoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate is sourced from PubChem (CID 72941748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).