(3Z,5E)-7-fluoro-5-methoxy-4-methylhepta-1,3,5-triene

C9H13FO — CID 134365628

IUPAC(3Z,5E)-7-fluoro-5-methoxy-4-methylhepta-1,3,5-triene
SMILESC=C/C=C(C)\C(=C/CF)OC
InChIInChI=1S/C9H13FO/c1-4-5-8(2)9(11-3)6-7-10/h4-6H,1,7H2,2-3H3/b8-5-,9-6+
InChIKeyHKXRENFCPWECIQ-LDFAFZTOSA-N
MW156.20 g/mol
LogP2.62
Rot. Bonds4

About (3Z,5E)-7-fluoro-5-methoxy-4-methylhepta-1,3,5-triene

(3Z,5E)-7-fluoro-5-methoxy-4-methylhepta-1,3,5-triene (PubChem CID 134365628) has the molecular formula C9H13FO and a molecular weight of 156.20 g/mol. Its IUPAC name is (3Z,5E)-7-fluoro-5-methoxy-4-methylhepta-1,3,5-triene.

Molecular Properties

Compound Name(3Z,5E)-7-fluoro-5-methoxy-4-methylhepta-1,3,5-triene
PubChem CID134365628
Molecular FormulaC9H13FO
Molecular Weight156.20 g/mol
Exact Mass156.10
IUPAC Name(3Z,5E)-7-fluoro-5-methoxy-4-methylhepta-1,3,5-triene
SMILESC=C/C=C(C)\C(=C/CF)OC
InChIInChI=1S/C9H13FO/c1-4-5-8(2)9(11-3)6-7-10/h4-6H,1,7H2,2-3H3/b8-5-,9-6+
InChIKeyHKXRENFCPWECIQ-LDFAFZTOSA-N
XLogP2.62
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.20
LogP ≤ 52.62
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 (3Z,5E)-7-fluoro-5-methoxy-4-methylhepta-1,3,5-triene?
The IUPAC name of (3Z,5E)-7-fluoro-5-methoxy-4-methylhepta-1,3,5-triene (CID 134365628) is (3Z,5E)-7-fluoro-5-methoxy-4-methylhepta-1,3,5-triene.
What is the SMILES notation for (3Z,5E)-7-fluoro-5-methoxy-4-methylhepta-1,3,5-triene?
The canonical SMILES for (3Z,5E)-7-fluoro-5-methoxy-4-methylhepta-1,3,5-triene is C=C/C=C(C)\C(=C/CF)OC.
What is the InChIKey of (3Z,5E)-7-fluoro-5-methoxy-4-methylhepta-1,3,5-triene?
The InChIKey is HKXRENFCPWECIQ-LDFAFZTOSA-N. The full InChI is InChI=1S/C9H13FO/c1-4-5-8(2)9(11-3)6-7-10/h4-6H,1,7H2,2-3H3/b8-5-,9-6+.
What are the key properties of (3Z,5E)-7-fluoro-5-methoxy-4-methylhepta-1,3,5-triene?
(3Z,5E)-7-fluoro-5-methoxy-4-methylhepta-1,3,5-triene has a molecular weight of 156.20 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-7-fluoro-5-methoxy-4-methylhepta-1,3,5-triene is sourced from PubChem (CID 134365628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).