(3Z,6E)-4,6-difluoro-3-[(E)-pent-3-en-2-yl]oxyocta-1,3,6-triene

C13H18F2O — CID 134448625

IUPAC(3Z,6E)-4,6-difluoro-3-[(E)-pent-3-en-2-yl]oxyocta-1,3,6-triene
SMILESC=C/C(OC(C)/C=C/C)=C(/F)C/C(F)=C\C
InChIInChI=1S/C13H18F2O/c1-5-8-10(4)16-13(7-3)12(15)9-11(14)6-2/h5-8,10H,3,9H2,1-2,4H3/b8-5+,11-6+,13-12-
InChIKeyZBGTZLBVONSRSE-PPVUMWMRSA-N
MW228.28 g/mol
LogP4.60
Rot. Bonds6

About (3Z,6E)-4,6-difluoro-3-[(E)-pent-3-en-2-yl]oxyocta-1,3,6-triene

(3Z,6E)-4,6-difluoro-3-[(E)-pent-3-en-2-yl]oxyocta-1,3,6-triene (PubChem CID 134448625) has the molecular formula C13H18F2O and a molecular weight of 228.28 g/mol. Its IUPAC name is (3Z,6E)-4,6-difluoro-3-[(E)-pent-3-en-2-yl]oxyocta-1,3,6-triene.

Molecular Properties

Compound Name(3Z,6E)-4,6-difluoro-3-[(E)-pent-3-en-2-yl]oxyocta-1,3,6-triene
PubChem CID134448625
Molecular FormulaC13H18F2O
Molecular Weight228.28 g/mol
Exact Mass228.13
IUPAC Name(3Z,6E)-4,6-difluoro-3-[(E)-pent-3-en-2-yl]oxyocta-1,3,6-triene
SMILESC=C/C(OC(C)/C=C/C)=C(/F)C/C(F)=C\C
InChIInChI=1S/C13H18F2O/c1-5-8-10(4)16-13(7-3)12(15)9-11(14)6-2/h5-8,10H,3,9H2,1-2,4H3/b8-5+,11-6+,13-12-
InChIKeyZBGTZLBVONSRSE-PPVUMWMRSA-N
XLogP4.60
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.28
LogP ≤ 54.60
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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Frequently Asked Questions

What is the IUPAC name of (3Z,6E)-4,6-difluoro-3-[(E)-pent-3-en-2-yl]oxyocta-1,3,6-triene?
The IUPAC name of (3Z,6E)-4,6-difluoro-3-[(E)-pent-3-en-2-yl]oxyocta-1,3,6-triene (CID 134448625) is (3Z,6E)-4,6-difluoro-3-[(E)-pent-3-en-2-yl]oxyocta-1,3,6-triene.
What is the SMILES notation for (3Z,6E)-4,6-difluoro-3-[(E)-pent-3-en-2-yl]oxyocta-1,3,6-triene?
The canonical SMILES for (3Z,6E)-4,6-difluoro-3-[(E)-pent-3-en-2-yl]oxyocta-1,3,6-triene is C=C/C(OC(C)/C=C/C)=C(/F)C/C(F)=C\C.
What is the InChIKey of (3Z,6E)-4,6-difluoro-3-[(E)-pent-3-en-2-yl]oxyocta-1,3,6-triene?
The InChIKey is ZBGTZLBVONSRSE-PPVUMWMRSA-N. The full InChI is InChI=1S/C13H18F2O/c1-5-8-10(4)16-13(7-3)12(15)9-11(14)6-2/h5-8,10H,3,9H2,1-2,4H3/b8-5+,11-6+,13-12-.
What are the key properties of (3Z,6E)-4,6-difluoro-3-[(E)-pent-3-en-2-yl]oxyocta-1,3,6-triene?
(3Z,6E)-4,6-difluoro-3-[(E)-pent-3-en-2-yl]oxyocta-1,3,6-triene has a molecular weight of 228.28 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,6E)-4,6-difluoro-3-[(E)-pent-3-en-2-yl]oxyocta-1,3,6-triene is sourced from PubChem (CID 134448625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).