(3S)-4,4,4-trifluoro-3-[2-methylidene-4-[(2R)-octan-2-yl]oxy-4-oxobutanoyl]oxybutanoic acid

C17H25F3O6 — CID 155256012

IUPAC(3S)-4,4,4-trifluoro-3-[2-methylidene-4-[(2R)-octan-2-yl]oxy-4-oxobutanoyl]oxybutanoic acid
SMILESC=C(CC(=O)O[C@H](C)CCCCCC)C(=O)O[C@@H](CC(=O)O)C(F)(F)F
InChIInChI=1S/C17H25F3O6/c1-4-5-6-7-8-12(3)25-15(23)9-11(2)16(24)26-13(10-14(21)22)17(18,19)20/h12-13H,2,4-10H2,1,3H3,(H,21,22)/t12-,13+/m1/s1
InChIKeyUISDIAYVZQVGNB-OLZOCXBDSA-N
MW382.38 g/mol
LogP3.78
Rot. Bonds12

About (3S)-4,4,4-trifluoro-3-[2-methylidene-4-[(2R)-octan-2-yl]oxy-4-oxobutanoyl]oxybutanoic acid

(3S)-4,4,4-trifluoro-3-[2-methylidene-4-[(2R)-octan-2-yl]oxy-4-oxobutanoyl]oxybutanoic acid (PubChem CID 155256012) has the molecular formula C17H25F3O6 and a molecular weight of 382.38 g/mol. Its IUPAC name is (3S)-4,4,4-trifluoro-3-[2-methylidene-4-[(2R)-octan-2-yl]oxy-4-oxobutanoyl]oxybutanoic acid.

Molecular Properties

Compound Name(3S)-4,4,4-trifluoro-3-[2-methylidene-4-[(2R)-octan-2-yl]oxy-4-oxobutanoyl]oxybutanoic acid
PubChem CID155256012
Molecular FormulaC17H25F3O6
Molecular Weight382.38 g/mol
Exact Mass382.16
IUPAC Name(3S)-4,4,4-trifluoro-3-[2-methylidene-4-[(2R)-octan-2-yl]oxy-4-oxobutanoyl]oxybutanoic acid
SMILESC=C(CC(=O)O[C@H](C)CCCCCC)C(=O)O[C@@H](CC(=O)O)C(F)(F)F
InChIInChI=1S/C17H25F3O6/c1-4-5-6-7-8-12(3)25-15(23)9-11(2)16(24)26-13(10-14(21)22)17(18,19)20/h12-13H,2,4-10H2,1,3H3,(H,21,22)/t12-,13+/m1/s1
InChIKeyUISDIAYVZQVGNB-OLZOCXBDSA-N
XLogP3.78
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.38
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-4,4,4-trifluoro-3-[2-methylidene-4-[(2R)-octan-2-yl]oxy-4-oxobutanoyl]oxybutanoic acid?
The IUPAC name of (3S)-4,4,4-trifluoro-3-[2-methylidene-4-[(2R)-octan-2-yl]oxy-4-oxobutanoyl]oxybutanoic acid (CID 155256012) is (3S)-4,4,4-trifluoro-3-[2-methylidene-4-[(2R)-octan-2-yl]oxy-4-oxobutanoyl]oxybutanoic acid.
What is the SMILES notation for (3S)-4,4,4-trifluoro-3-[2-methylidene-4-[(2R)-octan-2-yl]oxy-4-oxobutanoyl]oxybutanoic acid?
The canonical SMILES for (3S)-4,4,4-trifluoro-3-[2-methylidene-4-[(2R)-octan-2-yl]oxy-4-oxobutanoyl]oxybutanoic acid is C=C(CC(=O)O[C@H](C)CCCCCC)C(=O)O[C@@H](CC(=O)O)C(F)(F)F.
What is the InChIKey of (3S)-4,4,4-trifluoro-3-[2-methylidene-4-[(2R)-octan-2-yl]oxy-4-oxobutanoyl]oxybutanoic acid?
The InChIKey is UISDIAYVZQVGNB-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H25F3O6/c1-4-5-6-7-8-12(3)25-15(23)9-11(2)16(24)26-13(10-14(21)22)17(18,19)20/h12-13H,2,4-10H2,1,3H3,(H,21,22)/t12-,13+/m1/s1.
What are the key properties of (3S)-4,4,4-trifluoro-3-[2-methylidene-4-[(2R)-octan-2-yl]oxy-4-oxobutanoyl]oxybutanoic acid?
(3S)-4,4,4-trifluoro-3-[2-methylidene-4-[(2R)-octan-2-yl]oxy-4-oxobutanoyl]oxybutanoic acid has a molecular weight of 382.38 g/mol, XLogP of 3.78, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4,4,4-trifluoro-3-[2-methylidene-4-[(2R)-octan-2-yl]oxy-4-oxobutanoyl]oxybutanoic acid is sourced from PubChem (CID 155256012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).