(3S,5E)-6-(fluoromethyl)-3-hydroxynona-5,8-dien-2-one

C10H15FO2 — CID 88566408

IUPAC(3S,5E)-6-(fluoromethyl)-3-hydroxynona-5,8-dien-2-one
SMILESC=CC/C(=C\C[C@H](O)C(C)=O)CF
InChIInChI=1S/C10H15FO2/c1-3-4-9(7-11)5-6-10(13)8(2)12/h3,5,10,13H,1,4,6-7H2,2H3/b9-5+/t10-/m0/s1
InChIKeyKIFCMTJDECGFLZ-CYNRKNSPSA-N
MW186.23 g/mol
LogP1.80
Rot. Bonds6

About (3S,5E)-6-(fluoromethyl)-3-hydroxynona-5,8-dien-2-one

(3S,5E)-6-(fluoromethyl)-3-hydroxynona-5,8-dien-2-one (PubChem CID 88566408) has the molecular formula C10H15FO2 and a molecular weight of 186.23 g/mol. Its IUPAC name is (3S,5E)-6-(fluoromethyl)-3-hydroxynona-5,8-dien-2-one.

Molecular Properties

Compound Name(3S,5E)-6-(fluoromethyl)-3-hydroxynona-5,8-dien-2-one
PubChem CID88566408
Molecular FormulaC10H15FO2
Molecular Weight186.23 g/mol
Exact Mass186.11
IUPAC Name(3S,5E)-6-(fluoromethyl)-3-hydroxynona-5,8-dien-2-one
SMILESC=CC/C(=C\C[C@H](O)C(C)=O)CF
InChIInChI=1S/C10H15FO2/c1-3-4-9(7-11)5-6-10(13)8(2)12/h3,5,10,13H,1,4,6-7H2,2H3/b9-5+/t10-/m0/s1
InChIKeyKIFCMTJDECGFLZ-CYNRKNSPSA-N
XLogP1.80
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.23
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,5E)-6-(fluoromethyl)-3-hydroxynona-5,8-dien-2-one?
The IUPAC name of (3S,5E)-6-(fluoromethyl)-3-hydroxynona-5,8-dien-2-one (CID 88566408) is (3S,5E)-6-(fluoromethyl)-3-hydroxynona-5,8-dien-2-one.
What is the SMILES notation for (3S,5E)-6-(fluoromethyl)-3-hydroxynona-5,8-dien-2-one?
The canonical SMILES for (3S,5E)-6-(fluoromethyl)-3-hydroxynona-5,8-dien-2-one is C=CC/C(=C\C[C@H](O)C(C)=O)CF.
What is the InChIKey of (3S,5E)-6-(fluoromethyl)-3-hydroxynona-5,8-dien-2-one?
The InChIKey is KIFCMTJDECGFLZ-CYNRKNSPSA-N. The full InChI is InChI=1S/C10H15FO2/c1-3-4-9(7-11)5-6-10(13)8(2)12/h3,5,10,13H,1,4,6-7H2,2H3/b9-5+/t10-/m0/s1.
What are the key properties of (3S,5E)-6-(fluoromethyl)-3-hydroxynona-5,8-dien-2-one?
(3S,5E)-6-(fluoromethyl)-3-hydroxynona-5,8-dien-2-one has a molecular weight of 186.23 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5E)-6-(fluoromethyl)-3-hydroxynona-5,8-dien-2-one is sourced from PubChem (CID 88566408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).