6,6,6-trifluoro-2-(2-hex-5-enoxy-2-oxoethyl)hexanoic acid

C14H21F3O4 — CID 58128341

IUPAC6,6,6-trifluoro-2-(2-hex-5-enoxy-2-oxoethyl)hexanoic acid
SMILESC=CCCCCOC(=O)CC(CCCC(F)(F)F)C(=O)O
InChIInChI=1S/C14H21F3O4/c1-2-3-4-5-9-21-12(18)10-11(13(19)20)7-6-8-14(15,16)17/h2,11H,1,3-10H2,(H,19,20)
InChIKeyTZMZJPRYRYYLOI-UHFFFAOYSA-N
MW310.31 g/mol
LogP3.71
Rot. Bonds11

About 6,6,6-trifluoro-2-(2-hex-5-enoxy-2-oxoethyl)hexanoic acid

6,6,6-trifluoro-2-(2-hex-5-enoxy-2-oxoethyl)hexanoic acid (PubChem CID 58128341) has the molecular formula C14H21F3O4 and a molecular weight of 310.31 g/mol. Its IUPAC name is 6,6,6-trifluoro-2-(2-hex-5-enoxy-2-oxoethyl)hexanoic acid.

Molecular Properties

Compound Name6,6,6-trifluoro-2-(2-hex-5-enoxy-2-oxoethyl)hexanoic acid
PubChem CID58128341
Molecular FormulaC14H21F3O4
Molecular Weight310.31 g/mol
Exact Mass310.14
IUPAC Name6,6,6-trifluoro-2-(2-hex-5-enoxy-2-oxoethyl)hexanoic acid
SMILESC=CCCCCOC(=O)CC(CCCC(F)(F)F)C(=O)O
InChIInChI=1S/C14H21F3O4/c1-2-3-4-5-9-21-12(18)10-11(13(19)20)7-6-8-14(15,16)17/h2,11H,1,3-10H2,(H,19,20)
InChIKeyTZMZJPRYRYYLOI-UHFFFAOYSA-N
XLogP3.71
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,4,4-Trifluoro-2-(2-hex-5-enoxy-2-oxoethyl)butanoic acid
CID 58128302
5,5-Difluoro-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoic acid
CID 59148032
5-Fluoro-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoic acid
CID 59148042
(2R,3S)-3-(tert-butoxycarbonyl)-2-(3,3,3-trifluoropropyl)hex-5-enoic acid
CID 90079889
3-Tert-butoxycarbonyl-2-(3,3,3-trifluoropropyl)hex-5-enoic acid
CID 90079965
(2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(3,3,3-trifluoropropyl)hex-5-enoic acid
CID 90080059
3-[(2-Methylpropan-2-yl)oxycarbonyl]-2-(4,4,4-trifluorobutyl)hex-5-enoic acid
CID 123537737
3-[(2-Methylpropan-2-yl)oxycarbonyl]-2-(4,4,4-trifluorobutyl)hept-6-enoic acid
CID 123810517
(2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4,4,4-trifluorobutyl)hept-6-enoic acid
CID 126691298
(2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4,4,4-trifluorobutyl)hex-5-enoic acid
CID 164134340
bis(2,2,3,3,4,4,4-heptafluorobutyl) (1S,2R,3S,4S)-3,4-bis(but-3-enyl)cyclobutane-1,2-dicarboxylate
CID 168771505
(3S)-3-(2,2,2-trifluoroethoxycarbonyl)hex-5-enoic acid
CID 101154211

Frequently Asked Questions

What is the IUPAC name of 6,6,6-trifluoro-2-(2-hex-5-enoxy-2-oxoethyl)hexanoic acid?
The IUPAC name of 6,6,6-trifluoro-2-(2-hex-5-enoxy-2-oxoethyl)hexanoic acid (CID 58128341) is 6,6,6-trifluoro-2-(2-hex-5-enoxy-2-oxoethyl)hexanoic acid.
What is the SMILES notation for 6,6,6-trifluoro-2-(2-hex-5-enoxy-2-oxoethyl)hexanoic acid?
The canonical SMILES for 6,6,6-trifluoro-2-(2-hex-5-enoxy-2-oxoethyl)hexanoic acid is C=CCCCCOC(=O)CC(CCCC(F)(F)F)C(=O)O.
What is the InChIKey of 6,6,6-trifluoro-2-(2-hex-5-enoxy-2-oxoethyl)hexanoic acid?
The InChIKey is TZMZJPRYRYYLOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3O4/c1-2-3-4-5-9-21-12(18)10-11(13(19)20)7-6-8-14(15,16)17/h2,11H,1,3-10H2,(H,19,20).
What are the key properties of 6,6,6-trifluoro-2-(2-hex-5-enoxy-2-oxoethyl)hexanoic acid?
6,6,6-trifluoro-2-(2-hex-5-enoxy-2-oxoethyl)hexanoic acid has a molecular weight of 310.31 g/mol, XLogP of 3.71, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,6-trifluoro-2-(2-hex-5-enoxy-2-oxoethyl)hexanoic acid is sourced from PubChem (CID 58128341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).