ethyl N-[(1E)-hexa-1,5-dienyl]-N-methylcarbamate

C10H17NO2 — CID 10797543

IUPACethyl N-[(1E)-hexa-1,5-dienyl]-N-methylcarbamate
SMILESC=CCC/C=C/N(C)C(=O)OCC
InChIInChI=1S/C10H17NO2/c1-4-6-7-8-9-11(3)10(12)13-5-2/h4,8-9H,1,5-7H2,2-3H3/b9-8+
InChIKeyLTKOEJNSNFTDOS-CMDGGOBGSA-N
MW183.25 g/mol
LogP2.55
Rot. Bonds5

About ethyl N-[(1E)-hexa-1,5-dienyl]-N-methylcarbamate

ethyl N-[(1E)-hexa-1,5-dienyl]-N-methylcarbamate (PubChem CID 10797543) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is ethyl N-[(1E)-hexa-1,5-dienyl]-N-methylcarbamate.

Molecular Properties

Compound Nameethyl N-[(1E)-hexa-1,5-dienyl]-N-methylcarbamate
PubChem CID10797543
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Nameethyl N-[(1E)-hexa-1,5-dienyl]-N-methylcarbamate
SMILESC=CCC/C=C/N(C)C(=O)OCC
InChIInChI=1S/C10H17NO2/c1-4-6-7-8-9-11(3)10(12)13-5-2/h4,8-9H,1,5-7H2,2-3H3/b9-8+
InChIKeyLTKOEJNSNFTDOS-CMDGGOBGSA-N
XLogP2.55
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 52.55
H-Bond Donors ≤ 50
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 ethyl N-[(1E)-hexa-1,5-dienyl]-N-methylcarbamate?
The IUPAC name of ethyl N-[(1E)-hexa-1,5-dienyl]-N-methylcarbamate (CID 10797543) is ethyl N-[(1E)-hexa-1,5-dienyl]-N-methylcarbamate.
What is the SMILES notation for ethyl N-[(1E)-hexa-1,5-dienyl]-N-methylcarbamate?
The canonical SMILES for ethyl N-[(1E)-hexa-1,5-dienyl]-N-methylcarbamate is C=CCC/C=C/N(C)C(=O)OCC.
What is the InChIKey of ethyl N-[(1E)-hexa-1,5-dienyl]-N-methylcarbamate?
The InChIKey is LTKOEJNSNFTDOS-CMDGGOBGSA-N. The full InChI is InChI=1S/C10H17NO2/c1-4-6-7-8-9-11(3)10(12)13-5-2/h4,8-9H,1,5-7H2,2-3H3/b9-8+.
What are the key properties of ethyl N-[(1E)-hexa-1,5-dienyl]-N-methylcarbamate?
ethyl N-[(1E)-hexa-1,5-dienyl]-N-methylcarbamate has a molecular weight of 183.25 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(1E)-hexa-1,5-dienyl]-N-methylcarbamate is sourced from PubChem (CID 10797543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).