(3Z,5Z)-3-fluoro-4-[(E)-pent-3-en-2-yl]oxyhepta-1,3,5-triene

C12H17FO — CID 134448842

IUPAC(3Z,5Z)-3-fluoro-4-[(E)-pent-3-en-2-yl]oxyhepta-1,3,5-triene
SMILESC=C/C(F)=C(\C=C/C)OC(C)/C=C/C
InChIInChI=1S/C12H17FO/c1-5-8-10(4)14-12(9-6-2)11(13)7-3/h5-10H,3H2,1-2,4H3/b8-5+,9-6-,12-11-
InChIKeyVWXYBRMYHGBDBQ-XUSLAYSSSA-N
MW196.26 g/mol
LogP3.91
Rot. Bonds5

About (3Z,5Z)-3-fluoro-4-[(E)-pent-3-en-2-yl]oxyhepta-1,3,5-triene

(3Z,5Z)-3-fluoro-4-[(E)-pent-3-en-2-yl]oxyhepta-1,3,5-triene (PubChem CID 134448842) has the molecular formula C12H17FO and a molecular weight of 196.26 g/mol. Its IUPAC name is (3Z,5Z)-3-fluoro-4-[(E)-pent-3-en-2-yl]oxyhepta-1,3,5-triene.

Molecular Properties

Compound Name(3Z,5Z)-3-fluoro-4-[(E)-pent-3-en-2-yl]oxyhepta-1,3,5-triene
PubChem CID134448842
Molecular FormulaC12H17FO
Molecular Weight196.26 g/mol
Exact Mass196.13
IUPAC Name(3Z,5Z)-3-fluoro-4-[(E)-pent-3-en-2-yl]oxyhepta-1,3,5-triene
SMILESC=C/C(F)=C(\C=C/C)OC(C)/C=C/C
InChIInChI=1S/C12H17FO/c1-5-8-10(4)14-12(9-6-2)11(13)7-3/h5-10H,3H2,1-2,4H3/b8-5+,9-6-,12-11-
InChIKeyVWXYBRMYHGBDBQ-XUSLAYSSSA-N
XLogP3.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.26
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 145330
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CID 68252011
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CID 88053607
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CID 88860273
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CID 88998018
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CID 89116901
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Frequently Asked Questions

What is the IUPAC name of (3Z,5Z)-3-fluoro-4-[(E)-pent-3-en-2-yl]oxyhepta-1,3,5-triene?
The IUPAC name of (3Z,5Z)-3-fluoro-4-[(E)-pent-3-en-2-yl]oxyhepta-1,3,5-triene (CID 134448842) is (3Z,5Z)-3-fluoro-4-[(E)-pent-3-en-2-yl]oxyhepta-1,3,5-triene.
What is the SMILES notation for (3Z,5Z)-3-fluoro-4-[(E)-pent-3-en-2-yl]oxyhepta-1,3,5-triene?
The canonical SMILES for (3Z,5Z)-3-fluoro-4-[(E)-pent-3-en-2-yl]oxyhepta-1,3,5-triene is C=C/C(F)=C(\C=C/C)OC(C)/C=C/C.
What is the InChIKey of (3Z,5Z)-3-fluoro-4-[(E)-pent-3-en-2-yl]oxyhepta-1,3,5-triene?
The InChIKey is VWXYBRMYHGBDBQ-XUSLAYSSSA-N. The full InChI is InChI=1S/C12H17FO/c1-5-8-10(4)14-12(9-6-2)11(13)7-3/h5-10H,3H2,1-2,4H3/b8-5+,9-6-,12-11-.
What are the key properties of (3Z,5Z)-3-fluoro-4-[(E)-pent-3-en-2-yl]oxyhepta-1,3,5-triene?
(3Z,5Z)-3-fluoro-4-[(E)-pent-3-en-2-yl]oxyhepta-1,3,5-triene has a molecular weight of 196.26 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z)-3-fluoro-4-[(E)-pent-3-en-2-yl]oxyhepta-1,3,5-triene is sourced from PubChem (CID 134448842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).