[(2S)-6-methylhept-5-en-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C18H23F3O3 — CID 90296769

IUPAC[(2S)-6-methylhept-5-en-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@@](C(=O)O[C@@H](C)CCC=C(C)C)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C18H23F3O3/c1-13(2)9-8-10-14(3)24-16(22)17(23-4,18(19,20)21)15-11-6-5-7-12-15/h5-7,9,11-12,14H,8,10H2,1-4H3/t14-,17+/m0/s1
InChIKeyYVKWFCGFICHGBO-WMLDXEAASA-N
MW344.37 g/mol
LogP4.77
Rot. Bonds7

About [(2S)-6-methylhept-5-en-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(2S)-6-methylhept-5-en-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 90296769) has the molecular formula C18H23F3O3 and a molecular weight of 344.37 g/mol. Its IUPAC name is [(2S)-6-methylhept-5-en-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(2S)-6-methylhept-5-en-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID90296769
Molecular FormulaC18H23F3O3
Molecular Weight344.37 g/mol
Exact Mass344.16
IUPAC Name[(2S)-6-methylhept-5-en-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@@](C(=O)O[C@@H](C)CCC=C(C)C)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C18H23F3O3/c1-13(2)9-8-10-14(3)24-16(22)17(23-4,18(19,20)21)15-11-6-5-7-12-15/h5-7,9,11-12,14H,8,10H2,1-4H3/t14-,17+/m0/s1
InChIKeyYVKWFCGFICHGBO-WMLDXEAASA-N
XLogP4.77
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-6-methylhept-5-en-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(2S)-6-methylhept-5-en-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 90296769) is [(2S)-6-methylhept-5-en-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(2S)-6-methylhept-5-en-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(2S)-6-methylhept-5-en-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is CO[C@@](C(=O)O[C@@H](C)CCC=C(C)C)(c1ccccc1)C(F)(F)F.
What is the InChIKey of [(2S)-6-methylhept-5-en-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is YVKWFCGFICHGBO-WMLDXEAASA-N. The full InChI is InChI=1S/C18H23F3O3/c1-13(2)9-8-10-14(3)24-16(22)17(23-4,18(19,20)21)15-11-6-5-7-12-15/h5-7,9,11-12,14H,8,10H2,1-4H3/t14-,17+/m0/s1.
What are the key properties of [(2S)-6-methylhept-5-en-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(2S)-6-methylhept-5-en-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 344.37 g/mol, XLogP of 4.77, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-6-methylhept-5-en-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 90296769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).