cyclohexa-2,4-dien-1-ylmethyl N-butylcarbamate

C12H19NO2 — CID 59115269

IUPACcyclohexa-2,4-dien-1-ylmethyl N-butylcarbamate
SMILESCCCCNC(=O)OCC1C=CC=CC1
InChIInChI=1S/C12H19NO2/c1-2-3-9-13-12(14)15-10-11-7-5-4-6-8-11/h4-7,11H,2-3,8-10H2,1H3,(H,13,14)
InChIKeyZJCYFYBZBJMTSR-UHFFFAOYSA-N
MW209.29 g/mol
LogP2.64
Rot. Bonds5

About cyclohexa-2,4-dien-1-ylmethyl N-butylcarbamate

cyclohexa-2,4-dien-1-ylmethyl N-butylcarbamate (PubChem CID 59115269) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is cyclohexa-2,4-dien-1-ylmethyl N-butylcarbamate.

Molecular Properties

Compound Namecyclohexa-2,4-dien-1-ylmethyl N-butylcarbamate
PubChem CID59115269
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Namecyclohexa-2,4-dien-1-ylmethyl N-butylcarbamate
SMILESCCCCNC(=O)OCC1C=CC=CC1
InChIInChI=1S/C12H19NO2/c1-2-3-9-13-12(14)15-10-11-7-5-4-6-8-11/h4-7,11H,2-3,8-10H2,1H3,(H,13,14)
InChIKeyZJCYFYBZBJMTSR-UHFFFAOYSA-N
XLogP2.64
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 52.64
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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Frequently Asked Questions

What is the IUPAC name of cyclohexa-2,4-dien-1-ylmethyl N-butylcarbamate?
The IUPAC name of cyclohexa-2,4-dien-1-ylmethyl N-butylcarbamate (CID 59115269) is cyclohexa-2,4-dien-1-ylmethyl N-butylcarbamate.
What is the SMILES notation for cyclohexa-2,4-dien-1-ylmethyl N-butylcarbamate?
The canonical SMILES for cyclohexa-2,4-dien-1-ylmethyl N-butylcarbamate is CCCCNC(=O)OCC1C=CC=CC1.
What is the InChIKey of cyclohexa-2,4-dien-1-ylmethyl N-butylcarbamate?
The InChIKey is ZJCYFYBZBJMTSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2/c1-2-3-9-13-12(14)15-10-11-7-5-4-6-8-11/h4-7,11H,2-3,8-10H2,1H3,(H,13,14).
What are the key properties of cyclohexa-2,4-dien-1-ylmethyl N-butylcarbamate?
cyclohexa-2,4-dien-1-ylmethyl N-butylcarbamate has a molecular weight of 209.29 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-2,4-dien-1-ylmethyl N-butylcarbamate is sourced from PubChem (CID 59115269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).