(E,4S)-2-fluoro-4,5-dimethylhex-2-enal

C8H13FO — CID 58304535

IUPAC(E,4S)-2-fluoro-4,5-dimethylhex-2-enal
SMILESCC(C)[C@H](C)/C=C(/F)C=O
InChIInChI=1S/C8H13FO/c1-6(2)7(3)4-8(9)5-10/h4-7H,1-3H3/b8-4+/t7-/m1/s1
InChIKeyXEIMSWKYKNJAHF-VKDKVYATSA-N
MW144.19 g/mol
LogP2.33
Rot. Bonds3

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

(E,4S)-2-fluoro-4,5-dimethylhex-2-enal (PubChem CID 58304535) has the molecular formula C8H13FO and a molecular weight of 144.19 g/mol. Its IUPAC name is (E,4S)-2-fluoro-4,5-dimethylhex-2-enal.

Molecular Properties

Compound Name(E,4S)-2-fluoro-4,5-dimethylhex-2-enal
PubChem CID58304535
Molecular FormulaC8H13FO
Molecular Weight144.19 g/mol
Exact Mass144.10
IUPAC Name(E,4S)-2-fluoro-4,5-dimethylhex-2-enal
SMILESCC(C)[C@H](C)/C=C(/F)C=O
InChIInChI=1S/C8H13FO/c1-6(2)7(3)4-8(9)5-10/h4-7H,1-3H3/b8-4+/t7-/m1/s1
InChIKeyXEIMSWKYKNJAHF-VKDKVYATSA-N
XLogP2.33
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.19
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,4S)-2-fluoro-4,5-dimethylhex-2-enal?
The IUPAC name of (E,4S)-2-fluoro-4,5-dimethylhex-2-enal (CID 58304535) is (E,4S)-2-fluoro-4,5-dimethylhex-2-enal.
What is the SMILES notation for (E,4S)-2-fluoro-4,5-dimethylhex-2-enal?
The canonical SMILES for (E,4S)-2-fluoro-4,5-dimethylhex-2-enal is CC(C)[C@H](C)/C=C(/F)C=O.
What is the InChIKey of (E,4S)-2-fluoro-4,5-dimethylhex-2-enal?
The InChIKey is XEIMSWKYKNJAHF-VKDKVYATSA-N. The full InChI is InChI=1S/C8H13FO/c1-6(2)7(3)4-8(9)5-10/h4-7H,1-3H3/b8-4+/t7-/m1/s1.
What are the key properties of (E,4S)-2-fluoro-4,5-dimethylhex-2-enal?
(E,4S)-2-fluoro-4,5-dimethylhex-2-enal has a molecular weight of 144.19 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S)-2-fluoro-4,5-dimethylhex-2-enal is sourced from PubChem (CID 58304535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).