methyl (E,4S)-2-fluoro-4,5-dimethylhex-2-enoate

C9H15FO2 — CID 58304691

IUPACmethyl (E,4S)-2-fluoro-4,5-dimethylhex-2-enoate
SMILESCOC(=O)/C(F)=C\[C@@H](C)C(C)C
InChIInChI=1S/C9H15FO2/c1-6(2)7(3)5-8(10)9(11)12-4/h5-7H,1-4H3/b8-5+/t7-/m1/s1
InChIKeyFXXPXHFPEQFCHC-KBUNYLKBSA-N
MW174.21 g/mol
LogP2.30
Rot. Bonds3

About methyl (E,4S)-2-fluoro-4,5-dimethylhex-2-enoate

methyl (E,4S)-2-fluoro-4,5-dimethylhex-2-enoate (PubChem CID 58304691) has the molecular formula C9H15FO2 and a molecular weight of 174.21 g/mol. Its IUPAC name is methyl (E,4S)-2-fluoro-4,5-dimethylhex-2-enoate.

Molecular Properties

Compound Namemethyl (E,4S)-2-fluoro-4,5-dimethylhex-2-enoate
PubChem CID58304691
Molecular FormulaC9H15FO2
Molecular Weight174.21 g/mol
Exact Mass174.11
IUPAC Namemethyl (E,4S)-2-fluoro-4,5-dimethylhex-2-enoate
SMILESCOC(=O)/C(F)=C\[C@@H](C)C(C)C
InChIInChI=1S/C9H15FO2/c1-6(2)7(3)5-8(10)9(11)12-4/h5-7H,1-4H3/b8-5+/t7-/m1/s1
InChIKeyFXXPXHFPEQFCHC-KBUNYLKBSA-N
XLogP2.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.21
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E,4S)-2-fluoro-4,5-dimethylhex-2-enoate?
The IUPAC name of methyl (E,4S)-2-fluoro-4,5-dimethylhex-2-enoate (CID 58304691) is methyl (E,4S)-2-fluoro-4,5-dimethylhex-2-enoate.
What is the SMILES notation for methyl (E,4S)-2-fluoro-4,5-dimethylhex-2-enoate?
The canonical SMILES for methyl (E,4S)-2-fluoro-4,5-dimethylhex-2-enoate is COC(=O)/C(F)=C\[C@@H](C)C(C)C.
What is the InChIKey of methyl (E,4S)-2-fluoro-4,5-dimethylhex-2-enoate?
The InChIKey is FXXPXHFPEQFCHC-KBUNYLKBSA-N. The full InChI is InChI=1S/C9H15FO2/c1-6(2)7(3)5-8(10)9(11)12-4/h5-7H,1-4H3/b8-5+/t7-/m1/s1.
What are the key properties of methyl (E,4S)-2-fluoro-4,5-dimethylhex-2-enoate?
methyl (E,4S)-2-fluoro-4,5-dimethylhex-2-enoate has a molecular weight of 174.21 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,4S)-2-fluoro-4,5-dimethylhex-2-enoate is sourced from PubChem (CID 58304691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).