3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4,4,4-trifluorobutyl)hept-6-enoic acid

C16H25F3O4 — CID 123810517

IUPAC3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4,4,4-trifluorobutyl)hept-6-enoic acid
SMILESC=CCCC(C(=O)OC(C)(C)C)C(CCCC(F)(F)F)C(=O)O
InChIInChI=1S/C16H25F3O4/c1-5-6-8-12(14(22)23-15(2,3)4)11(13(20)21)9-7-10-16(17,18)19/h5,11-12H,1,6-10H2,2-4H3,(H,20,21)
InChIKeyIGVDVLHKUAVTGN-UHFFFAOYSA-N
MW338.37 g/mol
LogP4.34
Rot. Bonds9

About 3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4,4,4-trifluorobutyl)hept-6-enoic acid

3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4,4,4-trifluorobutyl)hept-6-enoic acid (PubChem CID 123810517) has the molecular formula C16H25F3O4 and a molecular weight of 338.37 g/mol. Its IUPAC name is 3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4,4,4-trifluorobutyl)hept-6-enoic acid.

Molecular Properties

Compound Name3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4,4,4-trifluorobutyl)hept-6-enoic acid
PubChem CID123810517
Molecular FormulaC16H25F3O4
Molecular Weight338.37 g/mol
Exact Mass338.17
IUPAC Name3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4,4,4-trifluorobutyl)hept-6-enoic acid
SMILESC=CCCC(C(=O)OC(C)(C)C)C(CCCC(F)(F)F)C(=O)O
InChIInChI=1S/C16H25F3O4/c1-5-6-8-12(14(22)23-15(2,3)4)11(13(20)21)9-7-10-16(17,18)19/h5,11-12H,1,6-10H2,2-4H3,(H,20,21)
InChIKeyIGVDVLHKUAVTGN-UHFFFAOYSA-N
XLogP4.34
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-8-oxo-2-[(1R)-2-oxocyclopentyl]-11-(trifluoromethyl)pentadec-5-enoic acid
CID 57083242
6,6,6-Trifluoro-2-(2-hex-5-enoxy-2-oxoethyl)hexanoic acid
CID 58128341
5,5-Difluoro-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoic acid
CID 59148032
4-O-tert-butyl 1-O-methyl 2-(3-fluorohept-6-enyl)butanedioate
CID 59148038
4-O-tert-butyl 1-O-methyl 2-(3,3-difluorohept-6-enyl)butanedioate
CID 59148041
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
(2R,3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(3,3,3-trifluoropropyl)hex-5-enoic acid
CID 90080218
(2R,3R)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(3,3,3-trifluoropropyl)hex-5-enoic acid
CID 90081074
5-Methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(3,3,3-trifluoropropyl)hex-5-enoic acid
CID 90081905

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4,4,4-trifluorobutyl)hept-6-enoic acid?
The IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4,4,4-trifluorobutyl)hept-6-enoic acid (CID 123810517) is 3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4,4,4-trifluorobutyl)hept-6-enoic acid.
What is the SMILES notation for 3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4,4,4-trifluorobutyl)hept-6-enoic acid?
The canonical SMILES for 3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4,4,4-trifluorobutyl)hept-6-enoic acid is C=CCCC(C(=O)OC(C)(C)C)C(CCCC(F)(F)F)C(=O)O.
What is the InChIKey of 3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4,4,4-trifluorobutyl)hept-6-enoic acid?
The InChIKey is IGVDVLHKUAVTGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F3O4/c1-5-6-8-12(14(22)23-15(2,3)4)11(13(20)21)9-7-10-16(17,18)19/h5,11-12H,1,6-10H2,2-4H3,(H,20,21).
What are the key properties of 3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4,4,4-trifluorobutyl)hept-6-enoic acid?
3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4,4,4-trifluorobutyl)hept-6-enoic acid has a molecular weight of 338.37 g/mol, XLogP of 4.34, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4,4,4-trifluorobutyl)hept-6-enoic acid is sourced from PubChem (CID 123810517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).