4-ethylhexa-2,4-dienyl N-ethylcarbamate

C11H19NO2 — CID 54121747

IUPAC4-ethylhexa-2,4-dienyl N-ethylcarbamate
SMILESCC=C(C=CCOC(=O)NCC)CC
InChIInChI=1S/C11H19NO2/c1-4-10(5-2)8-7-9-14-11(13)12-6-3/h4,7-8H,5-6,9H2,1-3H3,(H,12,13)
InChIKeyNOEPWHCFOMJOLP-UHFFFAOYSA-N
MW197.28 g/mol
LogP2.64
Rot. Bonds5

About 4-ethylhexa-2,4-dienyl N-ethylcarbamate

4-ethylhexa-2,4-dienyl N-ethylcarbamate (PubChem CID 54121747) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is 4-ethylhexa-2,4-dienyl N-ethylcarbamate.

Molecular Properties

Compound Name4-ethylhexa-2,4-dienyl N-ethylcarbamate
PubChem CID54121747
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Name4-ethylhexa-2,4-dienyl N-ethylcarbamate
SMILESCC=C(C=CCOC(=O)NCC)CC
InChIInChI=1S/C11H19NO2/c1-4-10(5-2)8-7-9-14-11(13)12-6-3/h4,7-8H,5-6,9H2,1-3H3,(H,12,13)
InChIKeyNOEPWHCFOMJOLP-UHFFFAOYSA-N
XLogP2.64
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethylhexa-2,4-dienyl N-ethylcarbamate?
The IUPAC name of 4-ethylhexa-2,4-dienyl N-ethylcarbamate (CID 54121747) is 4-ethylhexa-2,4-dienyl N-ethylcarbamate.
What is the SMILES notation for 4-ethylhexa-2,4-dienyl N-ethylcarbamate?
The canonical SMILES for 4-ethylhexa-2,4-dienyl N-ethylcarbamate is CC=C(C=CCOC(=O)NCC)CC.
What is the InChIKey of 4-ethylhexa-2,4-dienyl N-ethylcarbamate?
The InChIKey is NOEPWHCFOMJOLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2/c1-4-10(5-2)8-7-9-14-11(13)12-6-3/h4,7-8H,5-6,9H2,1-3H3,(H,12,13).
What are the key properties of 4-ethylhexa-2,4-dienyl N-ethylcarbamate?
4-ethylhexa-2,4-dienyl N-ethylcarbamate has a molecular weight of 197.28 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 4-ethylhexa-2,4-dienyl N-ethylcarbamate is sourced from PubChem (CID 54121747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).