(1E,6Z)-2-fluoro-5,7-dimethyl-3-[(2E)-4-methylocta-2,4,7-trien-3-yl]oxycycloocta-1,3,6-triene

C19H25FO — CID 143367929

IUPAC(1E,6Z)-2-fluoro-5,7-dimethyl-3-[(2E)-4-methylocta-2,4,7-trien-3-yl]oxycycloocta-1,3,6-triene
SMILESC=CCC=C(C)/C(=C\C)OC1=CC(C)/C=C(/C)C/C=C\1F
InChIInChI=1S/C19H25FO/c1-6-8-9-16(5)18(7-2)21-19-13-15(4)12-14(3)10-11-17(19)20/h6-7,9,11-13,15H,1,8,10H2,2-5H3/b14-12-,16-9?,17-11+,18-7+,19-13?
InChIKeyUTRVZQUJQXXJSH-UJJYJOIESA-N
MW288.41 g/mol
LogP6.15
Rot. Bonds5

About (1E,6Z)-2-fluoro-5,7-dimethyl-3-[(2E)-4-methylocta-2,4,7-trien-3-yl]oxycycloocta-1,3,6-triene

(1E,6Z)-2-fluoro-5,7-dimethyl-3-[(2E)-4-methylocta-2,4,7-trien-3-yl]oxycycloocta-1,3,6-triene (PubChem CID 143367929) has the molecular formula C19H25FO and a molecular weight of 288.41 g/mol. Its IUPAC name is (1E,6Z)-2-fluoro-5,7-dimethyl-3-[(2E)-4-methylocta-2,4,7-trien-3-yl]oxycycloocta-1,3,6-triene.

Molecular Properties

Compound Name(1E,6Z)-2-fluoro-5,7-dimethyl-3-[(2E)-4-methylocta-2,4,7-trien-3-yl]oxycycloocta-1,3,6-triene
PubChem CID143367929
Molecular FormulaC19H25FO
Molecular Weight288.41 g/mol
Exact Mass288.19
IUPAC Name(1E,6Z)-2-fluoro-5,7-dimethyl-3-[(2E)-4-methylocta-2,4,7-trien-3-yl]oxycycloocta-1,3,6-triene
SMILESC=CCC=C(C)/C(=C\C)OC1=CC(C)/C=C(/C)C/C=C\1F
InChIInChI=1S/C19H25FO/c1-6-8-9-16(5)18(7-2)21-19-13-15(4)12-14(3)10-11-17(19)20/h6-7,9,11-13,15H,1,8,10H2,2-5H3/b14-12-,16-9?,17-11+,18-7+,19-13?
InChIKeyUTRVZQUJQXXJSH-UJJYJOIESA-N
XLogP6.15
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.41
LogP ≤ 56.15
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 (1E,6Z)-2-fluoro-5,7-dimethyl-3-[(2E)-4-methylocta-2,4,7-trien-3-yl]oxycycloocta-1,3,6-triene?
The IUPAC name of (1E,6Z)-2-fluoro-5,7-dimethyl-3-[(2E)-4-methylocta-2,4,7-trien-3-yl]oxycycloocta-1,3,6-triene (CID 143367929) is (1E,6Z)-2-fluoro-5,7-dimethyl-3-[(2E)-4-methylocta-2,4,7-trien-3-yl]oxycycloocta-1,3,6-triene.
What is the SMILES notation for (1E,6Z)-2-fluoro-5,7-dimethyl-3-[(2E)-4-methylocta-2,4,7-trien-3-yl]oxycycloocta-1,3,6-triene?
The canonical SMILES for (1E,6Z)-2-fluoro-5,7-dimethyl-3-[(2E)-4-methylocta-2,4,7-trien-3-yl]oxycycloocta-1,3,6-triene is C=CCC=C(C)/C(=C\C)OC1=CC(C)/C=C(/C)C/C=C\1F.
What is the InChIKey of (1E,6Z)-2-fluoro-5,7-dimethyl-3-[(2E)-4-methylocta-2,4,7-trien-3-yl]oxycycloocta-1,3,6-triene?
The InChIKey is UTRVZQUJQXXJSH-UJJYJOIESA-N. The full InChI is InChI=1S/C19H25FO/c1-6-8-9-16(5)18(7-2)21-19-13-15(4)12-14(3)10-11-17(19)20/h6-7,9,11-13,15H,1,8,10H2,2-5H3/b14-12-,16-9?,17-11+,18-7+,19-13?.
What are the key properties of (1E,6Z)-2-fluoro-5,7-dimethyl-3-[(2E)-4-methylocta-2,4,7-trien-3-yl]oxycycloocta-1,3,6-triene?
(1E,6Z)-2-fluoro-5,7-dimethyl-3-[(2E)-4-methylocta-2,4,7-trien-3-yl]oxycycloocta-1,3,6-triene has a molecular weight of 288.41 g/mol, XLogP of 6.15, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,6Z)-2-fluoro-5,7-dimethyl-3-[(2E)-4-methylocta-2,4,7-trien-3-yl]oxycycloocta-1,3,6-triene is sourced from PubChem (CID 143367929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).