acetylene;methylcyclopropane;(2R)-5,5,5-trifluoro-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid

C17H27F3O4 — CID 144592684

IUPACacetylene;methylcyclopropane;(2R)-5,5,5-trifluoro-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid
SMILESC#C.CC(C)(C)OC(=O)CC(CCC(F)(F)F)C(=O)O.CC1CC1
InChIInChI=1S/C11H17F3O4.C4H8.C2H2/c1-10(2,3)18-8(15)6-7(9(16)17)4-5-11(12,13)14;1-4-2-3-4;1-2/h7H,4-6H2,1-3H3,(H,16,17);4H,2-3H2,1H3;1-2H
InChIKeyODMSBRDBPVGOJQ-UHFFFAOYSA-N
MW352.39 g/mol
LogP4.43
Rot. Bonds5

About acetylene;methylcyclopropane;(2R)-5,5,5-trifluoro-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid

acetylene;methylcyclopropane;(2R)-5,5,5-trifluoro-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid (PubChem CID 144592684) has the molecular formula C17H27F3O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is acetylene;methylcyclopropane;(2R)-5,5,5-trifluoro-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid.

Molecular Properties

Compound Nameacetylene;methylcyclopropane;(2R)-5,5,5-trifluoro-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid
PubChem CID144592684
Molecular FormulaC17H27F3O4
Molecular Weight352.39 g/mol
Exact Mass352.19
IUPAC Nameacetylene;methylcyclopropane;(2R)-5,5,5-trifluoro-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid
SMILESC#C.CC(C)(C)OC(=O)CC(CCC(F)(F)F)C(=O)O.CC1CC1
InChIInChI=1S/C11H17F3O4.C4H8.C2H2/c1-10(2,3)18-8(15)6-7(9(16)17)4-5-11(12,13)14;1-4-2-3-4;1-2/h7H,4-6H2,1-3H3,(H,16,17);4H,2-3H2,1H3;1-2H
InChIKeyODMSBRDBPVGOJQ-UHFFFAOYSA-N
XLogP4.43
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]dodecanoic acid
CID 174448330
(2R)-2-ethyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 12602165
(2S,4R)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]heptanoic acid
CID 21031299
2-(2-ethoxy-2-oxoethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 87734415
(2S,4R)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]hexanoic acid
CID 54311211
(2S,4R)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]nonanoic acid
CID 54031872
(2S,4S)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]nonanoic acid
CID 54031873
(2S)-2-(acetamidomethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 58301655
(2S)-2-(cyclopropanecarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 82841055
2-(3,3-dimethylbutyl)butanedioic acid
CID 87993022
(2R)-5-[(N'-methylcarbamimidoyl)amino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid
CID 58351884
(2S)-2-(cyclobutanecarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 82840627

Frequently Asked Questions

What is the IUPAC name of acetylene;methylcyclopropane;(2R)-5,5,5-trifluoro-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid?
The IUPAC name of acetylene;methylcyclopropane;(2R)-5,5,5-trifluoro-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid (CID 144592684) is acetylene;methylcyclopropane;(2R)-5,5,5-trifluoro-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid.
What is the SMILES notation for acetylene;methylcyclopropane;(2R)-5,5,5-trifluoro-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid?
The canonical SMILES for acetylene;methylcyclopropane;(2R)-5,5,5-trifluoro-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid is C#C.CC(C)(C)OC(=O)CC(CCC(F)(F)F)C(=O)O.CC1CC1.
What is the InChIKey of acetylene;methylcyclopropane;(2R)-5,5,5-trifluoro-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid?
The InChIKey is ODMSBRDBPVGOJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3O4.C4H8.C2H2/c1-10(2,3)18-8(15)6-7(9(16)17)4-5-11(12,13)14;1-4-2-3-4;1-2/h7H,4-6H2,1-3H3,(H,16,17);4H,2-3H2,1H3;1-2H.
What are the key properties of acetylene;methylcyclopropane;(2R)-5,5,5-trifluoro-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid?
acetylene;methylcyclopropane;(2R)-5,5,5-trifluoro-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid has a molecular weight of 352.39 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;methylcyclopropane;(2R)-5,5,5-trifluoro-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid is sourced from PubChem (CID 144592684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).