(2E,4Z)-3-(2-fluoroethoxymethyl)-7-methyl-6-methylideneocta-2,4-diene

C13H21FO — CID 142308970

IUPAC(2E,4Z)-3-(2-fluoroethoxymethyl)-7-methyl-6-methylideneocta-2,4-diene
SMILESC=C(/C=C\C(=C/C)COCCF)C(C)C
InChIInChI=1S/C13H21FO/c1-5-13(10-15-9-8-14)7-6-12(4)11(2)3/h5-7,11H,4,8-10H2,1-3H3/b7-6-,13-5+
InChIKeyOVXIBTJROJVRFY-ZQNRWWJISA-N
MW212.31 g/mol
LogP3.69
Rot. Bonds7

About (2E,4Z)-3-(2-fluoroethoxymethyl)-7-methyl-6-methylideneocta-2,4-diene

(2E,4Z)-3-(2-fluoroethoxymethyl)-7-methyl-6-methylideneocta-2,4-diene (PubChem CID 142308970) has the molecular formula C13H21FO and a molecular weight of 212.31 g/mol. Its IUPAC name is (2E,4Z)-3-(2-fluoroethoxymethyl)-7-methyl-6-methylideneocta-2,4-diene.

Molecular Properties

Compound Name(2E,4Z)-3-(2-fluoroethoxymethyl)-7-methyl-6-methylideneocta-2,4-diene
PubChem CID142308970
Molecular FormulaC13H21FO
Molecular Weight212.31 g/mol
Exact Mass212.16
IUPAC Name(2E,4Z)-3-(2-fluoroethoxymethyl)-7-methyl-6-methylideneocta-2,4-diene
SMILESC=C(/C=C\C(=C/C)COCCF)C(C)C
InChIInChI=1S/C13H21FO/c1-5-13(10-15-9-8-14)7-6-12(4)11(2)3/h5-7,11H,4,8-10H2,1-3H3/b7-6-,13-5+
InChIKeyOVXIBTJROJVRFY-ZQNRWWJISA-N
XLogP3.69
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.31
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3aS,4Z,6R,7E,9E)-6-methyl-8-(prop-2-enoxymethyl)-1,3,3a,6-tetrahydrocycloocta[c]furan
CID 101190186
(6E)-3,7-dimethyl-8-(2,2,2-trifluoroethoxy)octa-1,6-diene
CID 121015261
2-fluoro-5-[(E)-3-(3-iodopropoxy)prop-1-enyl]cyclohexa-1,3-diene
CID 23150767
5-Methyl-2-(2,2,2-trifluoro-1-methoxyethyl)cyclohexa-1,3-diene
CID 68215925
5-Butoxy-6-fluoro-2-methylcyclohexa-1,3-diene
CID 68274748
2-Propan-2-yl-5-(trifluoromethoxy)cyclohexa-1,3-diene
CID 70831056
2-(2-Fluoroethoxy)-5-methylcyclohexa-1,3-diene
CID 88574758
(2E,4Z)-3-[(2R)-2-fluoro-2-methylbutoxy]-6,7-dimethylocta-2,4-diene
CID 88998018
2-(fluoromethyl)-5-prop-1-enyl-3,6-dihydro-2H-pyran
CID 89306006
(2Z,4E,6E)-5-(1-fluoro-2-methylpropoxy)-9-methyldeca-2,4,6-triene
CID 89312914
(3Z,5Z)-7-(1,1-difluoroethoxy)-4-ethylhepta-1,3,5-triene
CID 89381334
5-Fluoro-2-(propan-2-yloxymethyl)cyclohexa-1,3-diene
CID 89420002

Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-3-(2-fluoroethoxymethyl)-7-methyl-6-methylideneocta-2,4-diene?
The IUPAC name of (2E,4Z)-3-(2-fluoroethoxymethyl)-7-methyl-6-methylideneocta-2,4-diene (CID 142308970) is (2E,4Z)-3-(2-fluoroethoxymethyl)-7-methyl-6-methylideneocta-2,4-diene.
What is the SMILES notation for (2E,4Z)-3-(2-fluoroethoxymethyl)-7-methyl-6-methylideneocta-2,4-diene?
The canonical SMILES for (2E,4Z)-3-(2-fluoroethoxymethyl)-7-methyl-6-methylideneocta-2,4-diene is C=C(/C=C\C(=C/C)COCCF)C(C)C.
What is the InChIKey of (2E,4Z)-3-(2-fluoroethoxymethyl)-7-methyl-6-methylideneocta-2,4-diene?
The InChIKey is OVXIBTJROJVRFY-ZQNRWWJISA-N. The full InChI is InChI=1S/C13H21FO/c1-5-13(10-15-9-8-14)7-6-12(4)11(2)3/h5-7,11H,4,8-10H2,1-3H3/b7-6-,13-5+.
What are the key properties of (2E,4Z)-3-(2-fluoroethoxymethyl)-7-methyl-6-methylideneocta-2,4-diene?
(2E,4Z)-3-(2-fluoroethoxymethyl)-7-methyl-6-methylideneocta-2,4-diene has a molecular weight of 212.31 g/mol, XLogP of 3.69, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-3-(2-fluoroethoxymethyl)-7-methyl-6-methylideneocta-2,4-diene is sourced from PubChem (CID 142308970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).