2-buta-1,3-dien-2-yloxyethyl N-cyclohexylcarbamate

C13H21NO3 — CID 89330994

IUPAC2-buta-1,3-dien-2-yloxyethyl N-cyclohexylcarbamate
SMILESC=CC(=C)OCCOC(=O)NC1CCCCC1
InChIInChI=1S/C13H21NO3/c1-3-11(2)16-9-10-17-13(15)14-12-7-5-4-6-8-12/h3,12H,1-2,4-10H2,(H,14,15)
InChIKeyPAVLMIIJDNMOAQ-UHFFFAOYSA-N
MW239.31 g/mol
LogP2.76
Rot. Bonds6

About 2-buta-1,3-dien-2-yloxyethyl N-cyclohexylcarbamate

2-buta-1,3-dien-2-yloxyethyl N-cyclohexylcarbamate (PubChem CID 89330994) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 2-buta-1,3-dien-2-yloxyethyl N-cyclohexylcarbamate.

Molecular Properties

Compound Name2-buta-1,3-dien-2-yloxyethyl N-cyclohexylcarbamate
PubChem CID89330994
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name2-buta-1,3-dien-2-yloxyethyl N-cyclohexylcarbamate
SMILESC=CC(=C)OCCOC(=O)NC1CCCCC1
InChIInChI=1S/C13H21NO3/c1-3-11(2)16-9-10-17-13(15)14-12-7-5-4-6-8-12/h3,12H,1-2,4-10H2,(H,14,15)
InChIKeyPAVLMIIJDNMOAQ-UHFFFAOYSA-N
XLogP2.76
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-buta-1,3-dien-2-yloxy-N-cyclohexylacetamide
CID 170045974
prop-2-enyl N-cyclohexylcarbamate
CID 11126927
2-bromoethyl N-cyclohexylcarbamate
CID 112683003
2-aminoethyl N-cyclohexylcarbamate;molecular hydrogen
CID 159671742
3-methylbutyl N-cyclohexylcarbamate
CID 86243713
octadecyl N-cyclohexylcarbamate
CID 70449091
octyl N-cyclohexylcarbamate
CID 141434119
3-(cyclohexylcarbamoyloxy)propane-1-sulfonic acid
CID 118371123
N-cyclodecylprop-2-enamide
CID 18400354
[(3E)-hexa-1,3,5-trien-3-yl] N-cyclohexylcarbamate
CID 154687231
methyl N-cyclohexadecylcarbamate
CID 131977131
4-(4-methylphenyl)butyl N-cyclohexylcarbamate
CID 90359705

Frequently Asked Questions

What is the IUPAC name of 2-buta-1,3-dien-2-yloxyethyl N-cyclohexylcarbamate?
The IUPAC name of 2-buta-1,3-dien-2-yloxyethyl N-cyclohexylcarbamate (CID 89330994) is 2-buta-1,3-dien-2-yloxyethyl N-cyclohexylcarbamate.
What is the SMILES notation for 2-buta-1,3-dien-2-yloxyethyl N-cyclohexylcarbamate?
The canonical SMILES for 2-buta-1,3-dien-2-yloxyethyl N-cyclohexylcarbamate is C=CC(=C)OCCOC(=O)NC1CCCCC1.
What is the InChIKey of 2-buta-1,3-dien-2-yloxyethyl N-cyclohexylcarbamate?
The InChIKey is PAVLMIIJDNMOAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-3-11(2)16-9-10-17-13(15)14-12-7-5-4-6-8-12/h3,12H,1-2,4-10H2,(H,14,15).
What are the key properties of 2-buta-1,3-dien-2-yloxyethyl N-cyclohexylcarbamate?
2-buta-1,3-dien-2-yloxyethyl N-cyclohexylcarbamate has a molecular weight of 239.31 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-buta-1,3-dien-2-yloxyethyl N-cyclohexylcarbamate is sourced from PubChem (CID 89330994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).