(3E,5Z)-3-(fluoromethyl)-4-(2-methoxyethoxy)octa-3,5-diene

C12H21FO2 — CID 145498388

IUPAC(3E,5Z)-3-(fluoromethyl)-4-(2-methoxyethoxy)octa-3,5-diene
SMILESCC/C=C\C(OCCOC)=C(\CC)CF
InChIInChI=1S/C12H21FO2/c1-4-6-7-12(11(5-2)10-13)15-9-8-14-3/h6-7H,4-5,8-10H2,1-3H3/b7-6-,12-11+
InChIKeyWLUCOMRCSKOOOM-BIXBEFAMSA-N
MW216.30 g/mol
LogP3.25
Rot. Bonds8

About (3E,5Z)-3-(fluoromethyl)-4-(2-methoxyethoxy)octa-3,5-diene

(3E,5Z)-3-(fluoromethyl)-4-(2-methoxyethoxy)octa-3,5-diene (PubChem CID 145498388) has the molecular formula C12H21FO2 and a molecular weight of 216.30 g/mol. Its IUPAC name is (3E,5Z)-3-(fluoromethyl)-4-(2-methoxyethoxy)octa-3,5-diene.

Molecular Properties

Compound Name(3E,5Z)-3-(fluoromethyl)-4-(2-methoxyethoxy)octa-3,5-diene
PubChem CID145498388
Molecular FormulaC12H21FO2
Molecular Weight216.30 g/mol
Exact Mass216.15
IUPAC Name(3E,5Z)-3-(fluoromethyl)-4-(2-methoxyethoxy)octa-3,5-diene
SMILESCC/C=C\C(OCCOC)=C(\CC)CF
InChIInChI=1S/C12H21FO2/c1-4-6-7-12(11(5-2)10-13)15-9-8-14-3/h6-7H,4-5,8-10H2,1-3H3/b7-6-,12-11+
InChIKeyWLUCOMRCSKOOOM-BIXBEFAMSA-N
XLogP3.25
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
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 (3E,5Z)-3-(fluoromethyl)-4-(2-methoxyethoxy)octa-3,5-diene?
The IUPAC name of (3E,5Z)-3-(fluoromethyl)-4-(2-methoxyethoxy)octa-3,5-diene (CID 145498388) is (3E,5Z)-3-(fluoromethyl)-4-(2-methoxyethoxy)octa-3,5-diene.
What is the SMILES notation for (3E,5Z)-3-(fluoromethyl)-4-(2-methoxyethoxy)octa-3,5-diene?
The canonical SMILES for (3E,5Z)-3-(fluoromethyl)-4-(2-methoxyethoxy)octa-3,5-diene is CC/C=C\C(OCCOC)=C(\CC)CF.
What is the InChIKey of (3E,5Z)-3-(fluoromethyl)-4-(2-methoxyethoxy)octa-3,5-diene?
The InChIKey is WLUCOMRCSKOOOM-BIXBEFAMSA-N. The full InChI is InChI=1S/C12H21FO2/c1-4-6-7-12(11(5-2)10-13)15-9-8-14-3/h6-7H,4-5,8-10H2,1-3H3/b7-6-,12-11+.
What are the key properties of (3E,5Z)-3-(fluoromethyl)-4-(2-methoxyethoxy)octa-3,5-diene?
(3E,5Z)-3-(fluoromethyl)-4-(2-methoxyethoxy)octa-3,5-diene has a molecular weight of 216.30 g/mol, XLogP of 3.25, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-3-(fluoromethyl)-4-(2-methoxyethoxy)octa-3,5-diene is sourced from PubChem (CID 145498388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).