(5E)-2-fluoro-5-octylidenecyclopent-2-en-1-one;methyl (Z)-hept-5-enoate

C21H33FO3 — CID 145374158

IUPAC(5E)-2-fluoro-5-octylidenecyclopent-2-en-1-one;methyl (Z)-hept-5-enoate
SMILESC/C=C\CCCC(=O)OC.CCCCCCC/C=C1\CC=C(F)C1=O
InChIInChI=1S/C13H19FO.C8H14O2/c1-2-3-4-5-6-7-8-11-9-10-12(14)13(11)15;1-3-4-5-6-7-8(9)10-2/h8,10H,2-7,9H2,1H3;3-4H,5-7H2,1-2H3/b11-8+;4-3-
InChIKeyQLAKNEZJAWLWMZ-KXCLLICCSA-N
MW352.49 g/mol
LogP6.01
Rot. Bonds10

About (5E)-2-fluoro-5-octylidenecyclopent-2-en-1-one;methyl (Z)-hept-5-enoate

(5E)-2-fluoro-5-octylidenecyclopent-2-en-1-one;methyl (Z)-hept-5-enoate (PubChem CID 145374158) has the molecular formula C21H33FO3 and a molecular weight of 352.49 g/mol. Its IUPAC name is (5E)-2-fluoro-5-octylidenecyclopent-2-en-1-one;methyl (Z)-hept-5-enoate.

Molecular Properties

Compound Name(5E)-2-fluoro-5-octylidenecyclopent-2-en-1-one;methyl (Z)-hept-5-enoate
PubChem CID145374158
Molecular FormulaC21H33FO3
Molecular Weight352.49 g/mol
Exact Mass352.24
IUPAC Name(5E)-2-fluoro-5-octylidenecyclopent-2-en-1-one;methyl (Z)-hept-5-enoate
SMILESC/C=C\CCCC(=O)OC.CCCCCCC/C=C1\CC=C(F)C1=O
InChIInChI=1S/C13H19FO.C8H14O2/c1-2-3-4-5-6-7-8-11-9-10-12(14)13(11)15;1-3-4-5-6-7-8(9)10-2/h8,10H,2-7,9H2,1H3;3-4H,5-7H2,1-2H3/b11-8+;4-3-
InChIKeyQLAKNEZJAWLWMZ-KXCLLICCSA-N
XLogP6.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.49
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (Z)-hept-5-enoate;(5E)-5-[(Z)-oct-5-enylidene]cyclopent-2-en-1-one
CID 144818111
methyl dodec-5-enoate
CID 86010951
methyl (Z)-undec-5-enoate
CID 11469683
methyl (5Z)-icosa-5,8,11,14-tetraenoate
CID 141409710
methyl (Z)-octadec-9-enoate
CID 5364509
methyl (E)-octadec-7-enoate
CID 5364440
methyl (Z)-dotriacont-15-enoate
CID 100966062
methyl octadec-7-enoate
CID 543314
methyl (Z)-octadec-12-enoate
CID 12963317
methyl (E)-octadec-12-enoate
CID 5364503
acetaldehyde;methyl nonadecanoate;methyl (E)-nonadec-10-enoate;methyl octadecanoate;methyl (Z)-octadec-9-enoate
CID 161011113
methyl octadeca-6,9-dienoate
CID 549027

Frequently Asked Questions

What is the IUPAC name of (5E)-2-fluoro-5-octylidenecyclopent-2-en-1-one;methyl (Z)-hept-5-enoate?
The IUPAC name of (5E)-2-fluoro-5-octylidenecyclopent-2-en-1-one;methyl (Z)-hept-5-enoate (CID 145374158) is (5E)-2-fluoro-5-octylidenecyclopent-2-en-1-one;methyl (Z)-hept-5-enoate.
What is the SMILES notation for (5E)-2-fluoro-5-octylidenecyclopent-2-en-1-one;methyl (Z)-hept-5-enoate?
The canonical SMILES for (5E)-2-fluoro-5-octylidenecyclopent-2-en-1-one;methyl (Z)-hept-5-enoate is C/C=C\CCCC(=O)OC.CCCCCCC/C=C1\CC=C(F)C1=O.
What is the InChIKey of (5E)-2-fluoro-5-octylidenecyclopent-2-en-1-one;methyl (Z)-hept-5-enoate?
The InChIKey is QLAKNEZJAWLWMZ-KXCLLICCSA-N. The full InChI is InChI=1S/C13H19FO.C8H14O2/c1-2-3-4-5-6-7-8-11-9-10-12(14)13(11)15;1-3-4-5-6-7-8(9)10-2/h8,10H,2-7,9H2,1H3;3-4H,5-7H2,1-2H3/b11-8+;4-3-.
What are the key properties of (5E)-2-fluoro-5-octylidenecyclopent-2-en-1-one;methyl (Z)-hept-5-enoate?
(5E)-2-fluoro-5-octylidenecyclopent-2-en-1-one;methyl (Z)-hept-5-enoate has a molecular weight of 352.49 g/mol, XLogP of 6.01, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-fluoro-5-octylidenecyclopent-2-en-1-one;methyl (Z)-hept-5-enoate is sourced from PubChem (CID 145374158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).