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2-[(2E,4E)-2-fluoro-4-[(E)-pent-2-en-3-yl]hepta-2,4,6-trienyl]-5-propylcyclohepta-1,3,5-triene

C22H29F — CID 131995415

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[(2E,4E)-2-fluoro-4-[(E)-pent-2-en-3-yl]hepta-2,4,6-trienyl]-5-propylcyclohepta-1,3,5-triene
SMILESC=C/C=C(\C=C(\F)CC1=CCC=C(CCC)C=C1)C(=C/C)/CC
InChIInChI=1S/C22H29F/c1-5-10-18-12-9-13-19(15-14-18)16-22(23)17-21(11-6-2)20(7-3)8-4/h6-7,11-15,17H,2,5,8-10,16H2,1,3-4H3/b20-7+,21-11+,22-17+
InChIKeyRATGUSOYDAGKSN-COJSYYDFSA-N
MW312.47 g/mol
LogP7.31
Rot. Bonds8

About 2-[(2E,4E)-2-fluoro-4-[(E)-pent-2-en-3-yl]hepta-2,4,6-trienyl]-5-propylcyclohepta-1,3,5-triene

2-[(2E,4E)-2-fluoro-4-[(E)-pent-2-en-3-yl]hepta-2,4,6-trienyl]-5-propylcyclohepta-1,3,5-triene (PubChem CID 131995415) has the molecular formula C22H29F and a molecular weight of 312.47 g/mol. Its IUPAC name is 2-[(2E,4E)-2-fluoro-4-[(E)-pent-2-en-3-yl]hepta-2,4,6-trienyl]-5-propylcyclohepta-1,3,5-triene.

Molecular Properties

Compound Name2-[(2E,4E)-2-fluoro-4-[(E)-pent-2-en-3-yl]hepta-2,4,6-trienyl]-5-propylcyclohepta-1,3,5-triene
PubChem CID131995415
Molecular FormulaC22H29F
Molecular Weight312.47 g/mol
Exact Mass312.23
IUPAC Name2-[(2E,4E)-2-fluoro-4-[(E)-pent-2-en-3-yl]hepta-2,4,6-trienyl]-5-propylcyclohepta-1,3,5-triene
SMILESC=C/C=C(\C=C(\F)CC1=CCC=C(CCC)C=C1)C(=C/C)/CC
InChIInChI=1S/C22H29F/c1-5-10-18-12-9-13-19(15-14-18)16-22(23)17-21(11-6-2)20(7-3)8-4/h6-7,11-15,17H,2,5,8-10,16H2,1,3-4H3/b20-7+,21-11+,22-17+
InChIKeyRATGUSOYDAGKSN-COJSYYDFSA-N
XLogP7.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.47
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E,4E)-2-fluoro-4-[(E)-pent-2-en-3-yl]hepta-2,4,6-trienyl]-5-propylcyclohepta-1,3,5-triene?
The IUPAC name of 2-[(2E,4E)-2-fluoro-4-[(E)-pent-2-en-3-yl]hepta-2,4,6-trienyl]-5-propylcyclohepta-1,3,5-triene (CID 131995415) is 2-[(2E,4E)-2-fluoro-4-[(E)-pent-2-en-3-yl]hepta-2,4,6-trienyl]-5-propylcyclohepta-1,3,5-triene.
What is the SMILES notation for 2-[(2E,4E)-2-fluoro-4-[(E)-pent-2-en-3-yl]hepta-2,4,6-trienyl]-5-propylcyclohepta-1,3,5-triene?
The canonical SMILES for 2-[(2E,4E)-2-fluoro-4-[(E)-pent-2-en-3-yl]hepta-2,4,6-trienyl]-5-propylcyclohepta-1,3,5-triene is C=C/C=C(\C=C(\F)CC1=CCC=C(CCC)C=C1)C(=C/C)/CC.
What is the InChIKey of 2-[(2E,4E)-2-fluoro-4-[(E)-pent-2-en-3-yl]hepta-2,4,6-trienyl]-5-propylcyclohepta-1,3,5-triene?
The InChIKey is RATGUSOYDAGKSN-COJSYYDFSA-N. The full InChI is InChI=1S/C22H29F/c1-5-10-18-12-9-13-19(15-14-18)16-22(23)17-21(11-6-2)20(7-3)8-4/h6-7,11-15,17H,2,5,8-10,16H2,1,3-4H3/b20-7+,21-11+,22-17+.
What are the key properties of 2-[(2E,4E)-2-fluoro-4-[(E)-pent-2-en-3-yl]hepta-2,4,6-trienyl]-5-propylcyclohepta-1,3,5-triene?
2-[(2E,4E)-2-fluoro-4-[(E)-pent-2-en-3-yl]hepta-2,4,6-trienyl]-5-propylcyclohepta-1,3,5-triene has a molecular weight of 312.47 g/mol, XLogP of 7.31, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,4E)-2-fluoro-4-[(E)-pent-2-en-3-yl]hepta-2,4,6-trienyl]-5-propylcyclohepta-1,3,5-triene is sourced from PubChem (CID 131995415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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