4-[(2Z,4E,6E,8Z)-6,9-diethyl-5-ethynyl-1-fluoroundeca-2,4,6,8,10-pentaen-2-yl]-1-pentylcyclohepta-1,3,5-triene

C29H37F — CID 146303725

IUPAC4-[(2Z,4E,6E,8Z)-6,9-diethyl-5-ethynyl-1-fluoroundeca-2,4,6,8,10-pentaen-2-yl]-1-pentylcyclohepta-1,3,5-triene
SMILESC#CC(=C\C=C(/CF)C1=CC=C(CCCCC)CC=C1)/C(=C/C=C(\C=C)CC)CC
InChIInChI=1S/C29H37F/c1-6-11-12-14-25-15-13-16-28(20-18-25)29(23-30)22-21-27(10-5)26(9-4)19-17-24(7-2)8-3/h5,7,13,16-22H,2,6,8-9,11-12,14-15,23H2,1,3-4H3/b24-17+,26-19+,27-21+,29-22+
InChIKeyUIZXSCPUYQYTAD-KABGUAMISA-N
MW404.61 g/mol
LogP8.69
Rot. Bonds12

About 4-[(2Z,4E,6E,8Z)-6,9-diethyl-5-ethynyl-1-fluoroundeca-2,4,6,8,10-pentaen-2-yl]-1-pentylcyclohepta-1,3,5-triene

4-[(2Z,4E,6E,8Z)-6,9-diethyl-5-ethynyl-1-fluoroundeca-2,4,6,8,10-pentaen-2-yl]-1-pentylcyclohepta-1,3,5-triene (PubChem CID 146303725) has the molecular formula C29H37F and a molecular weight of 404.61 g/mol. Its IUPAC name is 4-[(2Z,4E,6E,8Z)-6,9-diethyl-5-ethynyl-1-fluoroundeca-2,4,6,8,10-pentaen-2-yl]-1-pentylcyclohepta-1,3,5-triene.

Molecular Properties

Compound Name4-[(2Z,4E,6E,8Z)-6,9-diethyl-5-ethynyl-1-fluoroundeca-2,4,6,8,10-pentaen-2-yl]-1-pentylcyclohepta-1,3,5-triene
PubChem CID146303725
Molecular FormulaC29H37F
Molecular Weight404.61 g/mol
Exact Mass404.29
IUPAC Name4-[(2Z,4E,6E,8Z)-6,9-diethyl-5-ethynyl-1-fluoroundeca-2,4,6,8,10-pentaen-2-yl]-1-pentylcyclohepta-1,3,5-triene
SMILESC#CC(=C\C=C(/CF)C1=CC=C(CCCCC)CC=C1)/C(=C/C=C(\C=C)CC)CC
InChIInChI=1S/C29H37F/c1-6-11-12-14-25-15-13-16-28(20-18-25)29(23-30)22-21-27(10-5)26(9-4)19-17-24(7-2)8-3/h5,7,13,16-22H,2,6,8-9,11-12,14-15,23H2,1,3-4H3/b24-17+,26-19+,27-21+,29-22+
InChIKeyUIZXSCPUYQYTAD-KABGUAMISA-N
XLogP8.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.61
LogP ≤ 58.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2Z,4E,6E,8Z)-6,9-diethyl-5-ethynyl-1-fluoroundeca-2,4,6,8,10-pentaen-2-yl]-1-pentylcyclohepta-1,3,5-triene?
The IUPAC name of 4-[(2Z,4E,6E,8Z)-6,9-diethyl-5-ethynyl-1-fluoroundeca-2,4,6,8,10-pentaen-2-yl]-1-pentylcyclohepta-1,3,5-triene (CID 146303725) is 4-[(2Z,4E,6E,8Z)-6,9-diethyl-5-ethynyl-1-fluoroundeca-2,4,6,8,10-pentaen-2-yl]-1-pentylcyclohepta-1,3,5-triene.
What is the SMILES notation for 4-[(2Z,4E,6E,8Z)-6,9-diethyl-5-ethynyl-1-fluoroundeca-2,4,6,8,10-pentaen-2-yl]-1-pentylcyclohepta-1,3,5-triene?
The canonical SMILES for 4-[(2Z,4E,6E,8Z)-6,9-diethyl-5-ethynyl-1-fluoroundeca-2,4,6,8,10-pentaen-2-yl]-1-pentylcyclohepta-1,3,5-triene is C#CC(=C\C=C(/CF)C1=CC=C(CCCCC)CC=C1)/C(=C/C=C(\C=C)CC)CC.
What is the InChIKey of 4-[(2Z,4E,6E,8Z)-6,9-diethyl-5-ethynyl-1-fluoroundeca-2,4,6,8,10-pentaen-2-yl]-1-pentylcyclohepta-1,3,5-triene?
The InChIKey is UIZXSCPUYQYTAD-KABGUAMISA-N. The full InChI is InChI=1S/C29H37F/c1-6-11-12-14-25-15-13-16-28(20-18-25)29(23-30)22-21-27(10-5)26(9-4)19-17-24(7-2)8-3/h5,7,13,16-22H,2,6,8-9,11-12,14-15,23H2,1,3-4H3/b24-17+,26-19+,27-21+,29-22+.
What are the key properties of 4-[(2Z,4E,6E,8Z)-6,9-diethyl-5-ethynyl-1-fluoroundeca-2,4,6,8,10-pentaen-2-yl]-1-pentylcyclohepta-1,3,5-triene?
4-[(2Z,4E,6E,8Z)-6,9-diethyl-5-ethynyl-1-fluoroundeca-2,4,6,8,10-pentaen-2-yl]-1-pentylcyclohepta-1,3,5-triene has a molecular weight of 404.61 g/mol, XLogP of 8.69, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2Z,4E,6E,8Z)-6,9-diethyl-5-ethynyl-1-fluoroundeca-2,4,6,8,10-pentaen-2-yl]-1-pentylcyclohepta-1,3,5-triene is sourced from PubChem (CID 146303725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).