6,6,6-trifluoro-2-methoxycarbonylhexanoic acid

C8H11F3O4 — CID 103973338

IUPAC6,6,6-trifluoro-2-methoxycarbonylhexanoic acid
SMILESCOC(=O)C(CCCC(F)(F)F)C(=O)O
InChIInChI=1S/C8H11F3O4/c1-15-7(14)5(6(12)13)3-2-4-8(9,10)11/h5H,2-4H2,1H3,(H,12,13)
InChIKeyQRXDPYIAJYHSKX-UHFFFAOYSA-N
MW228.17 g/mol
LogP1.59
Rot. Bonds5

About 6,6,6-trifluoro-2-methoxycarbonylhexanoic acid

6,6,6-trifluoro-2-methoxycarbonylhexanoic acid (PubChem CID 103973338) has the molecular formula C8H11F3O4 and a molecular weight of 228.17 g/mol. Its IUPAC name is 6,6,6-trifluoro-2-methoxycarbonylhexanoic acid.

Molecular Properties

Compound Name6,6,6-trifluoro-2-methoxycarbonylhexanoic acid
PubChem CID103973338
Molecular FormulaC8H11F3O4
Molecular Weight228.17 g/mol
Exact Mass228.06
IUPAC Name6,6,6-trifluoro-2-methoxycarbonylhexanoic acid
SMILESCOC(=O)C(CCCC(F)(F)F)C(=O)O
InChIInChI=1S/C8H11F3O4/c1-15-7(14)5(6(12)13)3-2-4-8(9,10)11/h5H,2-4H2,1H3,(H,12,13)
InChIKeyQRXDPYIAJYHSKX-UHFFFAOYSA-N
XLogP1.59
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.17
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-amino-6,6,6-trifluorohexanoate
CID 122585346
tetramethyl pentane-1,1,5,5-tetracarboxylate
CID 2266639
5-ethoxy-2-methoxycarbonylpentanoic acid
CID 103973323
4-bromo-2-methoxycarbonylbutanoic acid
CID 84725637
dimethyl 2-(3,3,4,4,4-pentafluorobutyl)propanedioate
CID 139808891
(2R,3R)-7,7,7-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4,4,4-trifluorobutyl)heptanoic acid
CID 154451126
2-tert-butyl-6,6,6-trifluorohexanoic acid
CID 83137658
2-methoxycarbonylhexadec-9-enoic acid
CID 140652671
4-tert-butylsulfonyl-2-methoxycarbonylbutanoic acid
CID 106736002
2-methoxycarbonyl-4-(2-methoxyethoxy)butanoic acid
CID 103973267
methyl 2-(7,7,7-trifluoroheptylsulfanyl)pentanoate
CID 87340963
dimethyl 2-dodecylpropanedioate
CID 158514957

Frequently Asked Questions

What is the IUPAC name of 6,6,6-trifluoro-2-methoxycarbonylhexanoic acid?
The IUPAC name of 6,6,6-trifluoro-2-methoxycarbonylhexanoic acid (CID 103973338) is 6,6,6-trifluoro-2-methoxycarbonylhexanoic acid.
What is the SMILES notation for 6,6,6-trifluoro-2-methoxycarbonylhexanoic acid?
The canonical SMILES for 6,6,6-trifluoro-2-methoxycarbonylhexanoic acid is COC(=O)C(CCCC(F)(F)F)C(=O)O.
What is the InChIKey of 6,6,6-trifluoro-2-methoxycarbonylhexanoic acid?
The InChIKey is QRXDPYIAJYHSKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3O4/c1-15-7(14)5(6(12)13)3-2-4-8(9,10)11/h5H,2-4H2,1H3,(H,12,13).
What are the key properties of 6,6,6-trifluoro-2-methoxycarbonylhexanoic acid?
6,6,6-trifluoro-2-methoxycarbonylhexanoic acid has a molecular weight of 228.17 g/mol, XLogP of 1.59, 5 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-methoxycarbonylhexanoic acid is sourced from PubChem (CID 103973338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).