2-ethoxycarbonyl-2-propyl-5-(2,2,2-trifluoroethoxy)pentanoic acid

C13H21F3O5 — CID 103974158

IUPAC2-ethoxycarbonyl-2-propyl-5-(2,2,2-trifluoroethoxy)pentanoic acid
SMILESCCCC(CCCOCC(F)(F)F)(C(=O)O)C(=O)OCC
InChIInChI=1S/C13H21F3O5/c1-3-6-12(10(17)18,11(19)21-4-2)7-5-8-20-9-13(14,15)16/h3-9H2,1-2H3,(H,17,18)
InChIKeyCFYYMQQXLZZXSB-UHFFFAOYSA-N
MW314.30 g/mol
LogP2.78
Rot. Bonds10

About 2-ethoxycarbonyl-2-propyl-5-(2,2,2-trifluoroethoxy)pentanoic acid

2-ethoxycarbonyl-2-propyl-5-(2,2,2-trifluoroethoxy)pentanoic acid (PubChem CID 103974158) has the molecular formula C13H21F3O5 and a molecular weight of 314.30 g/mol. Its IUPAC name is 2-ethoxycarbonyl-2-propyl-5-(2,2,2-trifluoroethoxy)pentanoic acid.

Molecular Properties

Compound Name2-ethoxycarbonyl-2-propyl-5-(2,2,2-trifluoroethoxy)pentanoic acid
PubChem CID103974158
Molecular FormulaC13H21F3O5
Molecular Weight314.30 g/mol
Exact Mass314.13
IUPAC Name2-ethoxycarbonyl-2-propyl-5-(2,2,2-trifluoroethoxy)pentanoic acid
SMILESCCCC(CCCOCC(F)(F)F)(C(=O)O)C(=O)OCC
InChIInChI=1S/C13H21F3O5/c1-3-6-12(10(17)18,11(19)21-4-2)7-5-8-20-9-13(14,15)16/h3-9H2,1-2H3,(H,17,18)
InChIKeyCFYYMQQXLZZXSB-UHFFFAOYSA-N
XLogP2.78
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4,4-Bis-ethoxycarbonyl-heptanedioic acid
CID 1798255
2-(Acetyloxymethyl)-7,7,7-trifluoro-2-methylheptanoic acid
CID 176430891
2-Ethyl-2,4,4-trimethyl-5-oxo-5-(2,2,3-trifluorobutoxy)pentanoic acid
CID 58030966
2-Ethyl-4-(2,2,3,3,4,4,4-heptafluorobutoxycarbonyl)-2,4-dimethylhexanoic acid
CID 59002515
3-[5-(2,2,3,3,4,4,5,5,6,6,7,7-Dodecafluoroheptoxy)-2-ethyl-4,4-dimethyl-5-oxopentanoyl]oxypropanoic acid
CID 59017679
5-(2,2,3,3,4,4,5,5,6,6,7,7-Dodecafluoroheptoxy)-2-ethyl-2,4,4-trimethyl-5-oxopentanoic acid
CID 59017708
2-[(3,3-Difluorocyclobutyl)methyl]-3-ethoxy-2-methyl-3-oxopropanoic acid
CID 168154150
4,4-Dicarbethoxycaproic acid
CID 129811037
2-Methyl-2-propyl-5-(2,2,2-trifluoroethoxy)pentanoic acid
CID 55106871
2,2-Diethyl-5-(2,2,2-trifluoroethoxy)pentanoic acid
CID 55107113
3-[3-(2,2,2-Trifluoroethoxy)propyl]oxane-3-carboxylic acid
CID 55150695
2-Propyl-5-(2,2,2-trifluoroethoxy)pentanoic acid
CID 61490947

Frequently Asked Questions

What is the IUPAC name of 2-ethoxycarbonyl-2-propyl-5-(2,2,2-trifluoroethoxy)pentanoic acid?
The IUPAC name of 2-ethoxycarbonyl-2-propyl-5-(2,2,2-trifluoroethoxy)pentanoic acid (CID 103974158) is 2-ethoxycarbonyl-2-propyl-5-(2,2,2-trifluoroethoxy)pentanoic acid.
What is the SMILES notation for 2-ethoxycarbonyl-2-propyl-5-(2,2,2-trifluoroethoxy)pentanoic acid?
The canonical SMILES for 2-ethoxycarbonyl-2-propyl-5-(2,2,2-trifluoroethoxy)pentanoic acid is CCCC(CCCOCC(F)(F)F)(C(=O)O)C(=O)OCC.
What is the InChIKey of 2-ethoxycarbonyl-2-propyl-5-(2,2,2-trifluoroethoxy)pentanoic acid?
The InChIKey is CFYYMQQXLZZXSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3O5/c1-3-6-12(10(17)18,11(19)21-4-2)7-5-8-20-9-13(14,15)16/h3-9H2,1-2H3,(H,17,18).
What are the key properties of 2-ethoxycarbonyl-2-propyl-5-(2,2,2-trifluoroethoxy)pentanoic acid?
2-ethoxycarbonyl-2-propyl-5-(2,2,2-trifluoroethoxy)pentanoic acid has a molecular weight of 314.30 g/mol, XLogP of 2.78, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbonyl-2-propyl-5-(2,2,2-trifluoroethoxy)pentanoic acid is sourced from PubChem (CID 103974158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).