2-hydroxy-6-(trifluoromethyl)nona-5,8-dien-3-one

C10H13F3O2 — CID 91128939

IUPAC2-hydroxy-6-(trifluoromethyl)nona-5,8-dien-3-one
SMILESC=CCC(=CCC(=O)C(C)O)C(F)(F)F
InChIInChI=1S/C10H13F3O2/c1-3-4-8(10(11,12)13)5-6-9(15)7(2)14/h3,5,7,14H,1,4,6H2,2H3
InChIKeyQFVXAQPABDKKAC-UHFFFAOYSA-N
MW222.21 g/mol
LogP2.39
Rot. Bonds5

About 2-hydroxy-6-(trifluoromethyl)nona-5,8-dien-3-one

2-hydroxy-6-(trifluoromethyl)nona-5,8-dien-3-one (PubChem CID 91128939) has the molecular formula C10H13F3O2 and a molecular weight of 222.21 g/mol. Its IUPAC name is 2-hydroxy-6-(trifluoromethyl)nona-5,8-dien-3-one.

Molecular Properties

Compound Name2-hydroxy-6-(trifluoromethyl)nona-5,8-dien-3-one
PubChem CID91128939
Molecular FormulaC10H13F3O2
Molecular Weight222.21 g/mol
Exact Mass222.09
IUPAC Name2-hydroxy-6-(trifluoromethyl)nona-5,8-dien-3-one
SMILESC=CCC(=CCC(=O)C(C)O)C(F)(F)F
InChIInChI=1S/C10H13F3O2/c1-3-4-8(10(11,12)13)5-6-9(15)7(2)14/h3,5,7,14H,1,4,6H2,2H3
InChIKeyQFVXAQPABDKKAC-UHFFFAOYSA-N
XLogP2.39
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4E)-8-methyl-4-(trifluoromethyl)nona-1,4,7-triene
CID 20817575
2,5-dihydroxy-5-methyloct-7-en-3-one
CID 87378107
tert-butyl 3-oxobutanoate;2-hydroperoxy-2-methylpropane;(3S,5E)-3-hydroxy-6-(trifluoromethyl)nona-5,8-dien-2-one;(4E)-6-iodo-4-(trifluoromethyl)hexa-1,4-diene;(5E)-6-(trifluoromethyl)nona-5,8-dien-2-one
CID 158296370
5-(trifluoromethyl)octa-1,7-dien-4-one
CID 10921356
6,6,6-trifluoro-2-hydroxyhexan-3-one
CID 103451387
(3E)-2-ethoxy-4-(trifluoromethyl)hepta-1,3,6-triene
CID 89119646
N-(1-hydroxypropan-2-yl)-N-methylbut-3-enamide
CID 104553462
[(2S,4S)-4-hydroxy-3-methylidenepentan-2-yl] but-3-enoate
CID 23726587
N,2-dihydroxy-N-prop-2-enylpropanamide
CID 175330180
(4R)-5,5,5-trifluoro-4-methylpent-1-ene
CID 89023731
[(5E)-2-oxo-6-(trifluoromethyl)nona-5,8-dien-3-yl] (3S,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5-oxodec-9-enoate
CID 59131085
(2S,3R)-3-methyl-2-(3,3,3-trifluoro-2-oxopropyl)pent-4-enoic acid
CID 162033601

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-6-(trifluoromethyl)nona-5,8-dien-3-one?
The IUPAC name of 2-hydroxy-6-(trifluoromethyl)nona-5,8-dien-3-one (CID 91128939) is 2-hydroxy-6-(trifluoromethyl)nona-5,8-dien-3-one.
What is the SMILES notation for 2-hydroxy-6-(trifluoromethyl)nona-5,8-dien-3-one?
The canonical SMILES for 2-hydroxy-6-(trifluoromethyl)nona-5,8-dien-3-one is C=CCC(=CCC(=O)C(C)O)C(F)(F)F.
What is the InChIKey of 2-hydroxy-6-(trifluoromethyl)nona-5,8-dien-3-one?
The InChIKey is QFVXAQPABDKKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3O2/c1-3-4-8(10(11,12)13)5-6-9(15)7(2)14/h3,5,7,14H,1,4,6H2,2H3.
What are the key properties of 2-hydroxy-6-(trifluoromethyl)nona-5,8-dien-3-one?
2-hydroxy-6-(trifluoromethyl)nona-5,8-dien-3-one has a molecular weight of 222.21 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-6-(trifluoromethyl)nona-5,8-dien-3-one is sourced from PubChem (CID 91128939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).