cyclohexa-1,3-dien-1-ylmethyl N-pentylcarbamate

C13H21NO2 — CID 169149930

IUPACcyclohexa-1,3-dien-1-ylmethyl N-pentylcarbamate
SMILESCCCCCNC(=O)OCC1=CC=CCC1
InChIInChI=1S/C13H21NO2/c1-2-3-7-10-14-13(15)16-11-12-8-5-4-6-9-12/h4-5,8H,2-3,6-7,9-11H2,1H3,(H,14,15)
InChIKeyURUDNQJYSHXFCQ-UHFFFAOYSA-N
MW223.32 g/mol
LogP3.18
Rot. Bonds6

About cyclohexa-1,3-dien-1-ylmethyl N-pentylcarbamate

cyclohexa-1,3-dien-1-ylmethyl N-pentylcarbamate (PubChem CID 169149930) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is cyclohexa-1,3-dien-1-ylmethyl N-pentylcarbamate.

Molecular Properties

Compound Namecyclohexa-1,3-dien-1-ylmethyl N-pentylcarbamate
PubChem CID169149930
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Namecyclohexa-1,3-dien-1-ylmethyl N-pentylcarbamate
SMILESCCCCCNC(=O)OCC1=CC=CCC1
InChIInChI=1S/C13H21NO2/c1-2-3-7-10-14-13(15)16-11-12-8-5-4-6-9-12/h4-5,8H,2-3,6-7,9-11H2,1H3,(H,14,15)
InChIKeyURUDNQJYSHXFCQ-UHFFFAOYSA-N
XLogP3.18
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

undecyl N-octylcarbamate
CID 168918698
37-(octadecylcarbamoyloxy)heptatriacontyl N-octadecylcarbamate
CID 156779925
hexyl N-tetradecylcarbamate
CID 91739120
azane;octyl N-octylcarbamate
CID 175531380
propyl N-octylcarbamate
CID 18951449
propyl N-nonylcarbamate
CID 91709550
ethyl N-pentylcarbamate;molecular hydrogen
CID 144707545
amino N-pentylcarbamate
CID 87397923
chloromethyl N-decylcarbamate
CID 177224854
benzyl N-(8-oxopentadecyl)carbamate
CID 123440218
2-hydroxyethyl N-heptylcarbamate
CID 124705283
methyl N-nonylcarbamate
CID 5102101

Frequently Asked Questions

What is the IUPAC name of cyclohexa-1,3-dien-1-ylmethyl N-pentylcarbamate?
The IUPAC name of cyclohexa-1,3-dien-1-ylmethyl N-pentylcarbamate (CID 169149930) is cyclohexa-1,3-dien-1-ylmethyl N-pentylcarbamate.
What is the SMILES notation for cyclohexa-1,3-dien-1-ylmethyl N-pentylcarbamate?
The canonical SMILES for cyclohexa-1,3-dien-1-ylmethyl N-pentylcarbamate is CCCCCNC(=O)OCC1=CC=CCC1.
What is the InChIKey of cyclohexa-1,3-dien-1-ylmethyl N-pentylcarbamate?
The InChIKey is URUDNQJYSHXFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-2-3-7-10-14-13(15)16-11-12-8-5-4-6-9-12/h4-5,8H,2-3,6-7,9-11H2,1H3,(H,14,15).
What are the key properties of cyclohexa-1,3-dien-1-ylmethyl N-pentylcarbamate?
cyclohexa-1,3-dien-1-ylmethyl N-pentylcarbamate has a molecular weight of 223.32 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-1,3-dien-1-ylmethyl N-pentylcarbamate is sourced from PubChem (CID 169149930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).