2-(4-cyclohexyloxy-2-methylidene-4-oxobutanoyl)oxy-3,3,3-trifluoropropanoic acid

C14H17F3O6 — CID 155255476

IUPAC2-(4-cyclohexyloxy-2-methylidene-4-oxobutanoyl)oxy-3,3,3-trifluoropropanoic acid
SMILESC=C(CC(=O)OC1CCCCC1)C(=O)OC(C(=O)O)C(F)(F)F
InChIInChI=1S/C14H17F3O6/c1-8(7-10(18)22-9-5-3-2-4-6-9)13(21)23-11(12(19)20)14(15,16)17/h9,11H,1-7H2,(H,19,20)
InChIKeyREFIMQORYQXKRL-UHFFFAOYSA-N
MW338.28 g/mol
LogP2.37
Rot. Bonds6

About 2-(4-cyclohexyloxy-2-methylidene-4-oxobutanoyl)oxy-3,3,3-trifluoropropanoic acid

2-(4-cyclohexyloxy-2-methylidene-4-oxobutanoyl)oxy-3,3,3-trifluoropropanoic acid (PubChem CID 155255476) has the molecular formula C14H17F3O6 and a molecular weight of 338.28 g/mol. Its IUPAC name is 2-(4-cyclohexyloxy-2-methylidene-4-oxobutanoyl)oxy-3,3,3-trifluoropropanoic acid.

Molecular Properties

Compound Name2-(4-cyclohexyloxy-2-methylidene-4-oxobutanoyl)oxy-3,3,3-trifluoropropanoic acid
PubChem CID155255476
Molecular FormulaC14H17F3O6
Molecular Weight338.28 g/mol
Exact Mass338.10
IUPAC Name2-(4-cyclohexyloxy-2-methylidene-4-oxobutanoyl)oxy-3,3,3-trifluoropropanoic acid
SMILESC=C(CC(=O)OC1CCCCC1)C(=O)OC(C(=O)O)C(F)(F)F
InChIInChI=1S/C14H17F3O6/c1-8(7-10(18)22-9-5-3-2-4-6-9)13(21)23-11(12(19)20)14(15,16)17/h9,11H,1-7H2,(H,19,20)
InChIKeyREFIMQORYQXKRL-UHFFFAOYSA-N
XLogP2.37
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.28
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-cycloheptyloxy-2-methylidene-4-oxobutanoyl)oxyacetic acid
CID 155255732
(2R,3S)-2-acetamido-3-(4-cyclooctyloxy-2-methylidene-4-oxobutanoyl)oxybutanoic acid
CID 155255749
4-O-cyclohexyl 1-O-(1,1-dioxothietan-3-yl) 2-methylidenebutanedioate
CID 155255692
4-O-cyclohexyl 1-O-[4-[4-[4-[4-(2-fluoroprop-2-enoyloxy)benzoyl]oxyphenyl]phenyl]phenyl] 2-methylidenebutanedioate
CID 139409112
4-O-cyclohexyl 1-O-[4-[4-(4-prop-2-enoyloxyphenyl)phenoxy]carbonylphenyl] 2-methylidenebutanedioate
CID 154624905
butane;3-cyclohexyloxy-3-oxopropanoic acid
CID 70481739
4-O-cyclohexyl 1-O-[4-(4-prop-2-enoyloxybenzoyl)oxyphenyl] 2-methylidenebutanedioate
CID 154624892
4-cyclohexyloxy-2,4-dioxobutanoate
CID 164746321
cyclododecyl 2-methylidenebutanoate
CID 57244431
cyclohexyl 3,4-bis[(2,2,2-trifluoroacetyl)oxy]butanoate
CID 139957460
1-O-[(2R,3S)-3-acetamido-4-[(4-methoxyphenyl)methoxy]-4-oxobutan-2-yl] 4-O-cyclooctyl 2-methylidenebutanedioate
CID 155259699
1-O-cyclohexyl 4-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 2-hydroxybutanedioate
CID 139675890

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclohexyloxy-2-methylidene-4-oxobutanoyl)oxy-3,3,3-trifluoropropanoic acid?
The IUPAC name of 2-(4-cyclohexyloxy-2-methylidene-4-oxobutanoyl)oxy-3,3,3-trifluoropropanoic acid (CID 155255476) is 2-(4-cyclohexyloxy-2-methylidene-4-oxobutanoyl)oxy-3,3,3-trifluoropropanoic acid.
What is the SMILES notation for 2-(4-cyclohexyloxy-2-methylidene-4-oxobutanoyl)oxy-3,3,3-trifluoropropanoic acid?
The canonical SMILES for 2-(4-cyclohexyloxy-2-methylidene-4-oxobutanoyl)oxy-3,3,3-trifluoropropanoic acid is C=C(CC(=O)OC1CCCCC1)C(=O)OC(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-(4-cyclohexyloxy-2-methylidene-4-oxobutanoyl)oxy-3,3,3-trifluoropropanoic acid?
The InChIKey is REFIMQORYQXKRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3O6/c1-8(7-10(18)22-9-5-3-2-4-6-9)13(21)23-11(12(19)20)14(15,16)17/h9,11H,1-7H2,(H,19,20).
What are the key properties of 2-(4-cyclohexyloxy-2-methylidene-4-oxobutanoyl)oxy-3,3,3-trifluoropropanoic acid?
2-(4-cyclohexyloxy-2-methylidene-4-oxobutanoyl)oxy-3,3,3-trifluoropropanoic acid has a molecular weight of 338.28 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclohexyloxy-2-methylidene-4-oxobutanoyl)oxy-3,3,3-trifluoropropanoic acid is sourced from PubChem (CID 155255476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).