3-(fluoromethyl)-2-(2-methoxyethoxy)-4-methylhepta-2,4-diene

C12H21FO2 — CID 123194918

IUPAC3-(fluoromethyl)-2-(2-methoxyethoxy)-4-methylhepta-2,4-diene
SMILESCCC=C(C)C(CF)=C(C)OCCOC
InChIInChI=1S/C12H21FO2/c1-5-6-10(2)12(9-13)11(3)15-8-7-14-4/h6H,5,7-9H2,1-4H3
InChIKeyCQYQEADPDHONJI-UHFFFAOYSA-N
MW216.30 g/mol
LogP3.25
Rot. Bonds7

About 3-(fluoromethyl)-2-(2-methoxyethoxy)-4-methylhepta-2,4-diene

3-(fluoromethyl)-2-(2-methoxyethoxy)-4-methylhepta-2,4-diene (PubChem CID 123194918) has the molecular formula C12H21FO2 and a molecular weight of 216.30 g/mol. Its IUPAC name is 3-(fluoromethyl)-2-(2-methoxyethoxy)-4-methylhepta-2,4-diene.

Molecular Properties

Compound Name3-(fluoromethyl)-2-(2-methoxyethoxy)-4-methylhepta-2,4-diene
PubChem CID123194918
Molecular FormulaC12H21FO2
Molecular Weight216.30 g/mol
Exact Mass216.15
IUPAC Name3-(fluoromethyl)-2-(2-methoxyethoxy)-4-methylhepta-2,4-diene
SMILESCCC=C(C)C(CF)=C(C)OCCOC
InChIInChI=1S/C12H21FO2/c1-5-6-10(2)12(9-13)11(3)15-8-7-14-4/h6H,5,7-9H2,1-4H3
InChIKeyCQYQEADPDHONJI-UHFFFAOYSA-N
XLogP3.25
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.30
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(fluoromethyl)-2-(2-methoxyethoxy)-4-methylhepta-2,4-diene?
The IUPAC name of 3-(fluoromethyl)-2-(2-methoxyethoxy)-4-methylhepta-2,4-diene (CID 123194918) is 3-(fluoromethyl)-2-(2-methoxyethoxy)-4-methylhepta-2,4-diene.
What is the SMILES notation for 3-(fluoromethyl)-2-(2-methoxyethoxy)-4-methylhepta-2,4-diene?
The canonical SMILES for 3-(fluoromethyl)-2-(2-methoxyethoxy)-4-methylhepta-2,4-diene is CCC=C(C)C(CF)=C(C)OCCOC.
What is the InChIKey of 3-(fluoromethyl)-2-(2-methoxyethoxy)-4-methylhepta-2,4-diene?
The InChIKey is CQYQEADPDHONJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21FO2/c1-5-6-10(2)12(9-13)11(3)15-8-7-14-4/h6H,5,7-9H2,1-4H3.
What are the key properties of 3-(fluoromethyl)-2-(2-methoxyethoxy)-4-methylhepta-2,4-diene?
3-(fluoromethyl)-2-(2-methoxyethoxy)-4-methylhepta-2,4-diene has a molecular weight of 216.30 g/mol, XLogP of 3.25, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(fluoromethyl)-2-(2-methoxyethoxy)-4-methylhepta-2,4-diene is sourced from PubChem (CID 123194918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).