7,7,7-trifluoro-3-hydroxy-4-methyl-2-methylidene-6-(trifluoromethyl)heptanoic acid

C10H12F6O3 — CID 87374229

IUPAC7,7,7-trifluoro-3-hydroxy-4-methyl-2-methylidene-6-(trifluoromethyl)heptanoic acid
SMILESC=C(C(=O)O)C(O)C(C)CC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H12F6O3/c1-4(7(17)5(2)8(18)19)3-6(9(11,12)13)10(14,15)16/h4,6-7,17H,2-3H2,1H3,(H,18,19)
InChIKeyDAVKFTRSUXQSRG-UHFFFAOYSA-N
MW294.19 g/mol
LogP2.76
Rot. Bonds5

About 7,7,7-trifluoro-3-hydroxy-4-methyl-2-methylidene-6-(trifluoromethyl)heptanoic acid

7,7,7-trifluoro-3-hydroxy-4-methyl-2-methylidene-6-(trifluoromethyl)heptanoic acid (PubChem CID 87374229) has the molecular formula C10H12F6O3 and a molecular weight of 294.19 g/mol. Its IUPAC name is 7,7,7-trifluoro-3-hydroxy-4-methyl-2-methylidene-6-(trifluoromethyl)heptanoic acid.

Molecular Properties

Compound Name7,7,7-trifluoro-3-hydroxy-4-methyl-2-methylidene-6-(trifluoromethyl)heptanoic acid
PubChem CID87374229
Molecular FormulaC10H12F6O3
Molecular Weight294.19 g/mol
Exact Mass294.07
IUPAC Name7,7,7-trifluoro-3-hydroxy-4-methyl-2-methylidene-6-(trifluoromethyl)heptanoic acid
SMILESC=C(C(=O)O)C(O)C(C)CC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H12F6O3/c1-4(7(17)5(2)8(18)19)3-6(9(11,12)13)10(14,15)16/h4,6-7,17H,2-3H2,1H3,(H,18,19)
InChIKeyDAVKFTRSUXQSRG-UHFFFAOYSA-N
XLogP2.76
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.19
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3,5-dihydroxy-2-methylidenehexanoic acid
CID 57105026
(3S)-3-hydroxy-2-methylidenebutanoic acid
CID 130723664
bis(1,1,1,3,3,3-hexafluoropropan-2-ol);2-methylprop-2-enoic acid
CID 159325388
4,4,5,5,6,6,7,7,7-nonafluoro-3-methyl-2-methylideneheptanoic acid
CID 118871733
(3S)-3-methyl-2-methylidenepentanoic acid
CID 55303655
3-hydroxy-2-methylidenepentanoic acid
CID 15082519
3-hydroxy-2-methylidene-4-phenylpentanoic acid
CID 15082521
(2S)-4-methyl-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pentanoic acid
CID 124634079
(E)-6,6,6-trifluoro-2-methyl-5-(trifluoromethyl)hex-2-enoic acid
CID 87645960
4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid
CID 2782190
(2S)-2-amino-3-hydroxy-4-methylidenepentanedioic acid
CID 87253521
3-hydroxy-2-methylidenebutanoic acid;phosphoric acid
CID 87204534

Frequently Asked Questions

What is the IUPAC name of 7,7,7-trifluoro-3-hydroxy-4-methyl-2-methylidene-6-(trifluoromethyl)heptanoic acid?
The IUPAC name of 7,7,7-trifluoro-3-hydroxy-4-methyl-2-methylidene-6-(trifluoromethyl)heptanoic acid (CID 87374229) is 7,7,7-trifluoro-3-hydroxy-4-methyl-2-methylidene-6-(trifluoromethyl)heptanoic acid.
What is the SMILES notation for 7,7,7-trifluoro-3-hydroxy-4-methyl-2-methylidene-6-(trifluoromethyl)heptanoic acid?
The canonical SMILES for 7,7,7-trifluoro-3-hydroxy-4-methyl-2-methylidene-6-(trifluoromethyl)heptanoic acid is C=C(C(=O)O)C(O)C(C)CC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 7,7,7-trifluoro-3-hydroxy-4-methyl-2-methylidene-6-(trifluoromethyl)heptanoic acid?
The InChIKey is DAVKFTRSUXQSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F6O3/c1-4(7(17)5(2)8(18)19)3-6(9(11,12)13)10(14,15)16/h4,6-7,17H,2-3H2,1H3,(H,18,19).
What are the key properties of 7,7,7-trifluoro-3-hydroxy-4-methyl-2-methylidene-6-(trifluoromethyl)heptanoic acid?
7,7,7-trifluoro-3-hydroxy-4-methyl-2-methylidene-6-(trifluoromethyl)heptanoic acid has a molecular weight of 294.19 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7,7-trifluoro-3-hydroxy-4-methyl-2-methylidene-6-(trifluoromethyl)heptanoic acid is sourced from PubChem (CID 87374229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).