1-fluoro-3-[[(3E,5Z)-octa-1,3,5-trien-4-yl]oxymethyl]cyclohexa-1,3-diene

C15H19FO — CID 134389449

IUPAC1-fluoro-3-[[(3E,5Z)-octa-1,3,5-trien-4-yl]oxymethyl]cyclohexa-1,3-diene
SMILESC=C/C=C(\C=C/CC)OCC1=CCCC(F)=C1
InChIInChI=1S/C15H19FO/c1-3-5-10-15(7-4-2)17-12-13-8-6-9-14(16)11-13/h4-5,7-8,10-11H,2-3,6,9,12H2,1H3/b10-5-,15-7+
InChIKeyGHQNICTZNUSGDQ-CKQVJBQMSA-N
MW234.31 g/mol
LogP4.61
Rot. Bonds6

About 1-fluoro-3-[[(3E,5Z)-octa-1,3,5-trien-4-yl]oxymethyl]cyclohexa-1,3-diene

1-fluoro-3-[[(3E,5Z)-octa-1,3,5-trien-4-yl]oxymethyl]cyclohexa-1,3-diene (PubChem CID 134389449) has the molecular formula C15H19FO and a molecular weight of 234.31 g/mol. Its IUPAC name is 1-fluoro-3-[[(3E,5Z)-octa-1,3,5-trien-4-yl]oxymethyl]cyclohexa-1,3-diene.

Molecular Properties

Compound Name1-fluoro-3-[[(3E,5Z)-octa-1,3,5-trien-4-yl]oxymethyl]cyclohexa-1,3-diene
PubChem CID134389449
Molecular FormulaC15H19FO
Molecular Weight234.31 g/mol
Exact Mass234.14
IUPAC Name1-fluoro-3-[[(3E,5Z)-octa-1,3,5-trien-4-yl]oxymethyl]cyclohexa-1,3-diene
SMILESC=C/C=C(\C=C/CC)OCC1=CCCC(F)=C1
InChIInChI=1S/C15H19FO/c1-3-5-10-15(7-4-2)17-12-13-8-6-9-14(16)11-13/h4-5,7-8,10-11H,2-3,6,9,12H2,1H3/b10-5-,15-7+
InChIKeyGHQNICTZNUSGDQ-CKQVJBQMSA-N
XLogP4.61
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.31
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-[[(3E,5Z)-octa-1,3,5-trien-4-yl]oxymethyl]cyclohexa-1,3-diene?
The IUPAC name of 1-fluoro-3-[[(3E,5Z)-octa-1,3,5-trien-4-yl]oxymethyl]cyclohexa-1,3-diene (CID 134389449) is 1-fluoro-3-[[(3E,5Z)-octa-1,3,5-trien-4-yl]oxymethyl]cyclohexa-1,3-diene.
What is the SMILES notation for 1-fluoro-3-[[(3E,5Z)-octa-1,3,5-trien-4-yl]oxymethyl]cyclohexa-1,3-diene?
The canonical SMILES for 1-fluoro-3-[[(3E,5Z)-octa-1,3,5-trien-4-yl]oxymethyl]cyclohexa-1,3-diene is C=C/C=C(\C=C/CC)OCC1=CCCC(F)=C1.
What is the InChIKey of 1-fluoro-3-[[(3E,5Z)-octa-1,3,5-trien-4-yl]oxymethyl]cyclohexa-1,3-diene?
The InChIKey is GHQNICTZNUSGDQ-CKQVJBQMSA-N. The full InChI is InChI=1S/C15H19FO/c1-3-5-10-15(7-4-2)17-12-13-8-6-9-14(16)11-13/h4-5,7-8,10-11H,2-3,6,9,12H2,1H3/b10-5-,15-7+.
What are the key properties of 1-fluoro-3-[[(3E,5Z)-octa-1,3,5-trien-4-yl]oxymethyl]cyclohexa-1,3-diene?
1-fluoro-3-[[(3E,5Z)-octa-1,3,5-trien-4-yl]oxymethyl]cyclohexa-1,3-diene has a molecular weight of 234.31 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-[[(3E,5Z)-octa-1,3,5-trien-4-yl]oxymethyl]cyclohexa-1,3-diene is sourced from PubChem (CID 134389449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).