(2Z,4E,6Z)-4-fluoro-5-methoxy-3-(2-methylprop-1-enyl)-2-[(E)-pent-1-enyl]nona-2,4,6,8-tetraenal

C19H25FO2 — CID 163390902

IUPAC(2Z,4E,6Z)-4-fluoro-5-methoxy-3-(2-methylprop-1-enyl)-2-[(E)-pent-1-enyl]nona-2,4,6,8-tetraenal
SMILESC=C/C=C\C(OC)=C(F)\C(C=C(C)C)=C(C=O)\C=C\CCC
InChIInChI=1S/C19H25FO2/c1-6-8-10-11-16(14-21)17(13-15(3)4)19(20)18(22-5)12-9-7-2/h7,9-14H,2,6,8H2,1,3-5H3/b11-10+,12-9-,17-16-,19-18+
InChIKeyJWJBCIVHMCMPQW-VIYPRZQLSA-N
MW304.41 g/mol
LogP5.37
Rot. Bonds9

About (2Z,4E,6Z)-4-fluoro-5-methoxy-3-(2-methylprop-1-enyl)-2-[(E)-pent-1-enyl]nona-2,4,6,8-tetraenal

(2Z,4E,6Z)-4-fluoro-5-methoxy-3-(2-methylprop-1-enyl)-2-[(E)-pent-1-enyl]nona-2,4,6,8-tetraenal (PubChem CID 163390902) has the molecular formula C19H25FO2 and a molecular weight of 304.41 g/mol. Its IUPAC name is (2Z,4E,6Z)-4-fluoro-5-methoxy-3-(2-methylprop-1-enyl)-2-[(E)-pent-1-enyl]nona-2,4,6,8-tetraenal.

Molecular Properties

Compound Name(2Z,4E,6Z)-4-fluoro-5-methoxy-3-(2-methylprop-1-enyl)-2-[(E)-pent-1-enyl]nona-2,4,6,8-tetraenal
PubChem CID163390902
Molecular FormulaC19H25FO2
Molecular Weight304.41 g/mol
Exact Mass304.18
IUPAC Name(2Z,4E,6Z)-4-fluoro-5-methoxy-3-(2-methylprop-1-enyl)-2-[(E)-pent-1-enyl]nona-2,4,6,8-tetraenal
SMILESC=C/C=C\C(OC)=C(F)\C(C=C(C)C)=C(C=O)\C=C\CCC
InChIInChI=1S/C19H25FO2/c1-6-8-10-11-16(14-21)17(13-15(3)4)19(20)18(22-5)12-9-7-2/h7,9-14H,2,6,8H2,1,3-5H3/b11-10+,12-9-,17-16-,19-18+
InChIKeyJWJBCIVHMCMPQW-VIYPRZQLSA-N
XLogP5.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.41
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,4E,6Z)-4-fluoro-5-methoxy-3-(2-methylprop-1-enyl)-2-[(E)-pent-1-enyl]nona-2,4,6,8-tetraenal?
The IUPAC name of (2Z,4E,6Z)-4-fluoro-5-methoxy-3-(2-methylprop-1-enyl)-2-[(E)-pent-1-enyl]nona-2,4,6,8-tetraenal (CID 163390902) is (2Z,4E,6Z)-4-fluoro-5-methoxy-3-(2-methylprop-1-enyl)-2-[(E)-pent-1-enyl]nona-2,4,6,8-tetraenal.
What is the SMILES notation for (2Z,4E,6Z)-4-fluoro-5-methoxy-3-(2-methylprop-1-enyl)-2-[(E)-pent-1-enyl]nona-2,4,6,8-tetraenal?
The canonical SMILES for (2Z,4E,6Z)-4-fluoro-5-methoxy-3-(2-methylprop-1-enyl)-2-[(E)-pent-1-enyl]nona-2,4,6,8-tetraenal is C=C/C=C\C(OC)=C(F)\C(C=C(C)C)=C(C=O)\C=C\CCC.
What is the InChIKey of (2Z,4E,6Z)-4-fluoro-5-methoxy-3-(2-methylprop-1-enyl)-2-[(E)-pent-1-enyl]nona-2,4,6,8-tetraenal?
The InChIKey is JWJBCIVHMCMPQW-VIYPRZQLSA-N. The full InChI is InChI=1S/C19H25FO2/c1-6-8-10-11-16(14-21)17(13-15(3)4)19(20)18(22-5)12-9-7-2/h7,9-14H,2,6,8H2,1,3-5H3/b11-10+,12-9-,17-16-,19-18+.
What are the key properties of (2Z,4E,6Z)-4-fluoro-5-methoxy-3-(2-methylprop-1-enyl)-2-[(E)-pent-1-enyl]nona-2,4,6,8-tetraenal?
(2Z,4E,6Z)-4-fluoro-5-methoxy-3-(2-methylprop-1-enyl)-2-[(E)-pent-1-enyl]nona-2,4,6,8-tetraenal has a molecular weight of 304.41 g/mol, XLogP of 5.37, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E,6Z)-4-fluoro-5-methoxy-3-(2-methylprop-1-enyl)-2-[(E)-pent-1-enyl]nona-2,4,6,8-tetraenal is sourced from PubChem (CID 163390902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).