(3S,4R,5R)-5-ethyl-4-fluoro-4,5-dimethylhept-6-en-3-ol

C11H21FO — CID 134575366

IUPAC(3S,4R,5R)-5-ethyl-4-fluoro-4,5-dimethylhept-6-en-3-ol
SMILESC=C[C@@](C)(CC)[C@@](C)(F)[C@@H](O)CC
InChIInChI=1S/C11H21FO/c1-6-9(13)11(5,12)10(4,7-2)8-3/h7,9,13H,2,6,8H2,1,3-5H3/t9-,10-,11-/m0/s1
InChIKeyOFXCCIYQIUMELW-DCAQKATOSA-N
MW188.29 g/mol
LogP3.09
Rot. Bonds5

About (3S,4R,5R)-5-ethyl-4-fluoro-4,5-dimethylhept-6-en-3-ol

(3S,4R,5R)-5-ethyl-4-fluoro-4,5-dimethylhept-6-en-3-ol (PubChem CID 134575366) has the molecular formula C11H21FO and a molecular weight of 188.29 g/mol. Its IUPAC name is (3S,4R,5R)-5-ethyl-4-fluoro-4,5-dimethylhept-6-en-3-ol.

Molecular Properties

Compound Name(3S,4R,5R)-5-ethyl-4-fluoro-4,5-dimethylhept-6-en-3-ol
PubChem CID134575366
Molecular FormulaC11H21FO
Molecular Weight188.29 g/mol
Exact Mass188.16
IUPAC Name(3S,4R,5R)-5-ethyl-4-fluoro-4,5-dimethylhept-6-en-3-ol
SMILESC=C[C@@](C)(CC)[C@@](C)(F)[C@@H](O)CC
InChIInChI=1S/C11H21FO/c1-6-9(13)11(5,12)10(4,7-2)8-3/h7,9,13H,2,6,8H2,1,3-5H3/t9-,10-,11-/m0/s1
InChIKeyOFXCCIYQIUMELW-DCAQKATOSA-N
XLogP3.09
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.29
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 (3S,4R,5R)-5-ethyl-4-fluoro-4,5-dimethylhept-6-en-3-ol?
The IUPAC name of (3S,4R,5R)-5-ethyl-4-fluoro-4,5-dimethylhept-6-en-3-ol (CID 134575366) is (3S,4R,5R)-5-ethyl-4-fluoro-4,5-dimethylhept-6-en-3-ol.
What is the SMILES notation for (3S,4R,5R)-5-ethyl-4-fluoro-4,5-dimethylhept-6-en-3-ol?
The canonical SMILES for (3S,4R,5R)-5-ethyl-4-fluoro-4,5-dimethylhept-6-en-3-ol is C=C[C@@](C)(CC)[C@@](C)(F)[C@@H](O)CC.
What is the InChIKey of (3S,4R,5R)-5-ethyl-4-fluoro-4,5-dimethylhept-6-en-3-ol?
The InChIKey is OFXCCIYQIUMELW-DCAQKATOSA-N. The full InChI is InChI=1S/C11H21FO/c1-6-9(13)11(5,12)10(4,7-2)8-3/h7,9,13H,2,6,8H2,1,3-5H3/t9-,10-,11-/m0/s1.
What are the key properties of (3S,4R,5R)-5-ethyl-4-fluoro-4,5-dimethylhept-6-en-3-ol?
(3S,4R,5R)-5-ethyl-4-fluoro-4,5-dimethylhept-6-en-3-ol has a molecular weight of 188.29 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-5-ethyl-4-fluoro-4,5-dimethylhept-6-en-3-ol is sourced from PubChem (CID 134575366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).