(E)-3,7-diethyl-5-fluoro-6-hydroxynon-5-en-4-one

C13H23FO2 — CID 155620494

IUPAC(E)-3,7-diethyl-5-fluoro-6-hydroxynon-5-en-4-one
SMILESCCC(CC)C(=O)/C(F)=C(\O)C(CC)CC
InChIInChI=1S/C13H23FO2/c1-5-9(6-2)12(15)11(14)13(16)10(7-3)8-4/h9-10,15H,5-8H2,1-4H3/b12-11+
InChIKeyWUABKHPKUCOEBC-VAWYXSNFSA-N
MW230.32 g/mol
LogP4.17
Rot. Bonds7

About (E)-3,7-diethyl-5-fluoro-6-hydroxynon-5-en-4-one

(E)-3,7-diethyl-5-fluoro-6-hydroxynon-5-en-4-one (PubChem CID 155620494) has the molecular formula C13H23FO2 and a molecular weight of 230.32 g/mol. Its IUPAC name is (E)-3,7-diethyl-5-fluoro-6-hydroxynon-5-en-4-one.

Molecular Properties

Compound Name(E)-3,7-diethyl-5-fluoro-6-hydroxynon-5-en-4-one
PubChem CID155620494
Molecular FormulaC13H23FO2
Molecular Weight230.32 g/mol
Exact Mass230.17
IUPAC Name(E)-3,7-diethyl-5-fluoro-6-hydroxynon-5-en-4-one
SMILESCCC(CC)C(=O)/C(F)=C(\O)C(CC)CC
InChIInChI=1S/C13H23FO2/c1-5-9(6-2)12(15)11(14)13(16)10(7-3)8-4/h9-10,15H,5-8H2,1-4H3/b12-11+
InChIKeyWUABKHPKUCOEBC-VAWYXSNFSA-N
XLogP4.17
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.32
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3,7-diethyl-5-fluoro-6-hydroxynon-5-en-4-one?
The IUPAC name of (E)-3,7-diethyl-5-fluoro-6-hydroxynon-5-en-4-one (CID 155620494) is (E)-3,7-diethyl-5-fluoro-6-hydroxynon-5-en-4-one.
What is the SMILES notation for (E)-3,7-diethyl-5-fluoro-6-hydroxynon-5-en-4-one?
The canonical SMILES for (E)-3,7-diethyl-5-fluoro-6-hydroxynon-5-en-4-one is CCC(CC)C(=O)/C(F)=C(\O)C(CC)CC.
What is the InChIKey of (E)-3,7-diethyl-5-fluoro-6-hydroxynon-5-en-4-one?
The InChIKey is WUABKHPKUCOEBC-VAWYXSNFSA-N. The full InChI is InChI=1S/C13H23FO2/c1-5-9(6-2)12(15)11(14)13(16)10(7-3)8-4/h9-10,15H,5-8H2,1-4H3/b12-11+.
What are the key properties of (E)-3,7-diethyl-5-fluoro-6-hydroxynon-5-en-4-one?
(E)-3,7-diethyl-5-fluoro-6-hydroxynon-5-en-4-one has a molecular weight of 230.32 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3,7-diethyl-5-fluoro-6-hydroxynon-5-en-4-one is sourced from PubChem (CID 155620494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).