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

C13H22FNO2 — CID 58895188

IUPAC2-fluoroethyl N-[(2E)-3,7-dimethylocta-2,6-dienyl]carbamate
SMILESCC(C)=CCC/C(C)=C/CNC(=O)OCCF
InChIInChI=1S/C13H22FNO2/c1-11(2)5-4-6-12(3)7-9-15-13(16)17-10-8-14/h5,7H,4,6,8-10H2,1-3H3,(H,15,16)/b12-7+
InChIKeyXWVWZBALDAWPHY-KPKJPENVSA-N
MW243.32 g/mol
LogP3.37
Rot. Bonds7

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

2-fluoroethyl N-[(2E)-3,7-dimethylocta-2,6-dienyl]carbamate (PubChem CID 58895188) has the molecular formula C13H22FNO2 and a molecular weight of 243.32 g/mol. Its IUPAC name is 2-fluoroethyl N-[(2E)-3,7-dimethylocta-2,6-dienyl]carbamate.

Molecular Properties

Compound Name2-fluoroethyl N-[(2E)-3,7-dimethylocta-2,6-dienyl]carbamate
PubChem CID58895188
Molecular FormulaC13H22FNO2
Molecular Weight243.32 g/mol
Exact Mass243.16
IUPAC Name2-fluoroethyl N-[(2E)-3,7-dimethylocta-2,6-dienyl]carbamate
SMILESCC(C)=CCC/C(C)=C/CNC(=O)OCCF
InChIInChI=1S/C13H22FNO2/c1-11(2)5-4-6-12(3)7-9-15-13(16)17-10-8-14/h5,7H,4,6,8-10H2,1-3H3,(H,15,16)/b12-7+
InChIKeyXWVWZBALDAWPHY-KPKJPENVSA-N
XLogP3.37
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.32
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoroethyl N-[(2E)-3,7-dimethylocta-2,6-dienyl]carbamate?
The IUPAC name of 2-fluoroethyl N-[(2E)-3,7-dimethylocta-2,6-dienyl]carbamate (CID 58895188) is 2-fluoroethyl N-[(2E)-3,7-dimethylocta-2,6-dienyl]carbamate.
What is the SMILES notation for 2-fluoroethyl N-[(2E)-3,7-dimethylocta-2,6-dienyl]carbamate?
The canonical SMILES for 2-fluoroethyl N-[(2E)-3,7-dimethylocta-2,6-dienyl]carbamate is CC(C)=CCC/C(C)=C/CNC(=O)OCCF.
What is the InChIKey of 2-fluoroethyl N-[(2E)-3,7-dimethylocta-2,6-dienyl]carbamate?
The InChIKey is XWVWZBALDAWPHY-KPKJPENVSA-N. The full InChI is InChI=1S/C13H22FNO2/c1-11(2)5-4-6-12(3)7-9-15-13(16)17-10-8-14/h5,7H,4,6,8-10H2,1-3H3,(H,15,16)/b12-7+.
What are the key properties of 2-fluoroethyl N-[(2E)-3,7-dimethylocta-2,6-dienyl]carbamate?
2-fluoroethyl N-[(2E)-3,7-dimethylocta-2,6-dienyl]carbamate has a molecular weight of 243.32 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoroethyl N-[(2E)-3,7-dimethylocta-2,6-dienyl]carbamate is sourced from PubChem (CID 58895188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).