tert-butyl N-[5-(1,3-dimethylcyclohex-3-en-1-yl)pentyl]carbamate

C18H33NO2 — CID 162397481

IUPACtert-butyl N-[5-(1,3-dimethylcyclohex-3-en-1-yl)pentyl]carbamate
SMILESCC1=CCCC(C)(CCCCCNC(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H33NO2/c1-15-10-9-12-18(5,14-15)11-7-6-8-13-19-16(20)21-17(2,3)4/h10H,6-9,11-14H2,1-5H3,(H,19,20)
InChIKeyYZDBQCYHVRPILI-UHFFFAOYSA-N
MW295.47 g/mol
LogP5.21
Rot. Bonds6

About tert-butyl N-[5-(1,3-dimethylcyclohex-3-en-1-yl)pentyl]carbamate

tert-butyl N-[5-(1,3-dimethylcyclohex-3-en-1-yl)pentyl]carbamate (PubChem CID 162397481) has the molecular formula C18H33NO2 and a molecular weight of 295.47 g/mol. Its IUPAC name is tert-butyl N-[5-(1,3-dimethylcyclohex-3-en-1-yl)pentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(1,3-dimethylcyclohex-3-en-1-yl)pentyl]carbamate
PubChem CID162397481
Molecular FormulaC18H33NO2
Molecular Weight295.47 g/mol
Exact Mass295.25
IUPAC Nametert-butyl N-[5-(1,3-dimethylcyclohex-3-en-1-yl)pentyl]carbamate
SMILESCC1=CCCC(C)(CCCCCNC(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H33NO2/c1-15-10-9-12-18(5,14-15)11-7-6-8-13-19-16(20)21-17(2,3)4/h10H,6-9,11-14H2,1-5H3,(H,19,20)
InChIKeyYZDBQCYHVRPILI-UHFFFAOYSA-N
XLogP5.21
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.47
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(1,3-dimethylcyclohex-3-en-1-yl)pentyl]carbamate?
The IUPAC name of tert-butyl N-[5-(1,3-dimethylcyclohex-3-en-1-yl)pentyl]carbamate (CID 162397481) is tert-butyl N-[5-(1,3-dimethylcyclohex-3-en-1-yl)pentyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-(1,3-dimethylcyclohex-3-en-1-yl)pentyl]carbamate?
The canonical SMILES for tert-butyl N-[5-(1,3-dimethylcyclohex-3-en-1-yl)pentyl]carbamate is CC1=CCCC(C)(CCCCCNC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[5-(1,3-dimethylcyclohex-3-en-1-yl)pentyl]carbamate?
The InChIKey is YZDBQCYHVRPILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO2/c1-15-10-9-12-18(5,14-15)11-7-6-8-13-19-16(20)21-17(2,3)4/h10H,6-9,11-14H2,1-5H3,(H,19,20).
What are the key properties of tert-butyl N-[5-(1,3-dimethylcyclohex-3-en-1-yl)pentyl]carbamate?
tert-butyl N-[5-(1,3-dimethylcyclohex-3-en-1-yl)pentyl]carbamate has a molecular weight of 295.47 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(1,3-dimethylcyclohex-3-en-1-yl)pentyl]carbamate is sourced from PubChem (CID 162397481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).