[(2E)-3,7-dimethylocta-2,6-dienyl] N-ethylcarbamate

C13H23NO2 — CID 10751679

IUPAC[(2E)-3,7-dimethylocta-2,6-dienyl] N-ethylcarbamate
SMILESCCNC(=O)OC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C13H23NO2/c1-5-14-13(15)16-10-9-12(4)8-6-7-11(2)3/h7,9H,5-6,8,10H2,1-4H3,(H,14,15)/b12-9+
InChIKeyHRFOXRCMHSXKIK-FMIVXFBMSA-N
MW225.33 g/mol
LogP3.43
Rot. Bonds6

About [(2E)-3,7-dimethylocta-2,6-dienyl] N-ethylcarbamate

[(2E)-3,7-dimethylocta-2,6-dienyl] N-ethylcarbamate (PubChem CID 10751679) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is [(2E)-3,7-dimethylocta-2,6-dienyl] N-ethylcarbamate.

Molecular Properties

Compound Name[(2E)-3,7-dimethylocta-2,6-dienyl] N-ethylcarbamate
PubChem CID10751679
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name[(2E)-3,7-dimethylocta-2,6-dienyl] N-ethylcarbamate
SMILESCCNC(=O)OC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C13H23NO2/c1-5-14-13(15)16-10-9-12(4)8-6-7-11(2)3/h7,9H,5-6,8,10H2,1-4H3,(H,14,15)/b12-9+
InChIKeyHRFOXRCMHSXKIK-FMIVXFBMSA-N
XLogP3.43
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] N-ethylcarbamate
CID 10637503
2-fluoroethyl N-[(2Z)-3,7-dimethylocta-2,6-dienyl]carbamate
CID 58895171
2-fluoroethyl N-[(2E)-3,7-dimethylocta-2,6-dienyl]carbamate
CID 58895188
2-fluoroethyl N-(3,7-dimethylocta-2,6-dienyl)carbamate
CID 72455949
Geraniol N-methylcarbamate
CID 154734505
methyl N-[(2E)-3,7-dimethylocta-2,6-dienyl]carbamate
CID 10656136
[(3E)-6,10-dimethylundeca-3,9-dien-2-yl] N-ethylcarbamate
CID 13588615
butyl N-(4-methylpent-3-enyl)carbamate
CID 20461684
3,7-dimethylocta-2,6-dienyl N-(2-oxoethyl)carbamate
CID 54005583
4-ethylhexa-2,4-dienyl N-ethylcarbamate
CID 54121747
3,7,11-trimethyldodeca-2,6,10-trienyl N-ethylcarbamate
CID 54147271
3,7,11-trimethyldodeca-2,6,10-trienyl N-(3,7,11-trimethyldodeca-2,6,10-trienyl)carbamate
CID 54405245

Frequently Asked Questions

What is the IUPAC name of [(2E)-3,7-dimethylocta-2,6-dienyl] N-ethylcarbamate?
The IUPAC name of [(2E)-3,7-dimethylocta-2,6-dienyl] N-ethylcarbamate (CID 10751679) is [(2E)-3,7-dimethylocta-2,6-dienyl] N-ethylcarbamate.
What is the SMILES notation for [(2E)-3,7-dimethylocta-2,6-dienyl] N-ethylcarbamate?
The canonical SMILES for [(2E)-3,7-dimethylocta-2,6-dienyl] N-ethylcarbamate is CCNC(=O)OC/C=C(\C)CCC=C(C)C.
What is the InChIKey of [(2E)-3,7-dimethylocta-2,6-dienyl] N-ethylcarbamate?
The InChIKey is HRFOXRCMHSXKIK-FMIVXFBMSA-N. The full InChI is InChI=1S/C13H23NO2/c1-5-14-13(15)16-10-9-12(4)8-6-7-11(2)3/h7,9H,5-6,8,10H2,1-4H3,(H,14,15)/b12-9+.
What are the key properties of [(2E)-3,7-dimethylocta-2,6-dienyl] N-ethylcarbamate?
[(2E)-3,7-dimethylocta-2,6-dienyl] N-ethylcarbamate has a molecular weight of 225.33 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-3,7-dimethylocta-2,6-dienyl] N-ethylcarbamate is sourced from PubChem (CID 10751679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).