6-fluorotrideca-5,8-dien-7-one

C13H21FO — CID 85312350

IUPAC6-fluorotrideca-5,8-dien-7-one
SMILESCCCCC=CC(=O)C(F)=CCCCC
InChIInChI=1S/C13H21FO/c1-3-5-7-9-11-13(15)12(14)10-8-6-4-2/h9-11H,3-8H2,1-2H3
InChIKeyXVPSUMOTGFGCGI-UHFFFAOYSA-N
MW212.31 g/mol
LogP4.35
Rot. Bonds8

About 6-fluorotrideca-5,8-dien-7-one

6-fluorotrideca-5,8-dien-7-one (PubChem CID 85312350) has the molecular formula C13H21FO and a molecular weight of 212.31 g/mol. Its IUPAC name is 6-fluorotrideca-5,8-dien-7-one.

Molecular Properties

Compound Name6-fluorotrideca-5,8-dien-7-one
PubChem CID85312350
Molecular FormulaC13H21FO
Molecular Weight212.31 g/mol
Exact Mass212.16
IUPAC Name6-fluorotrideca-5,8-dien-7-one
SMILESCCCCC=CC(=O)C(F)=CCCCC
InChIInChI=1S/C13H21FO/c1-3-5-7-9-11-13(15)12(14)10-8-6-4-2/h9-11H,3-8H2,1-2H3
InChIKeyXVPSUMOTGFGCGI-UHFFFAOYSA-N
XLogP4.35
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.31
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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non-2-enoyl fluoride
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methane;oct-3-en-2-one
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CID 158204021
CID 158204021
2-oxododec-3-enoic acid
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(E)-oct-2-enoic acid;zirconium
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hept-2-enamide;dihydrochloride
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zinc;hept-2-enoic acid;oxygen(2-)
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calcium bis(hept-2-enoate)
CID 141143408
(2E,6E,10E,14E,18E)-tricosa-2,6,10,14,18-pentaenoic acid
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Frequently Asked Questions

What is the IUPAC name of 6-fluorotrideca-5,8-dien-7-one?
The IUPAC name of 6-fluorotrideca-5,8-dien-7-one (CID 85312350) is 6-fluorotrideca-5,8-dien-7-one.
What is the SMILES notation for 6-fluorotrideca-5,8-dien-7-one?
The canonical SMILES for 6-fluorotrideca-5,8-dien-7-one is CCCCC=CC(=O)C(F)=CCCCC.
What is the InChIKey of 6-fluorotrideca-5,8-dien-7-one?
The InChIKey is XVPSUMOTGFGCGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FO/c1-3-5-7-9-11-13(15)12(14)10-8-6-4-2/h9-11H,3-8H2,1-2H3.
What are the key properties of 6-fluorotrideca-5,8-dien-7-one?
6-fluorotrideca-5,8-dien-7-one has a molecular weight of 212.31 g/mol, XLogP of 4.35, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluorotrideca-5,8-dien-7-one is sourced from PubChem (CID 85312350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).