(3S)-3-cyclohexa-1,5-dien-1-yl-4-fluoro-3,4-dimethylpent-1-en-2-ol

C13H19FO — CID 122496232

IUPAC(3S)-3-cyclohexa-1,5-dien-1-yl-4-fluoro-3,4-dimethylpent-1-en-2-ol
SMILESC=C(O)[C@](C)(C1=CCCC=C1)C(C)(C)F
InChIInChI=1S/C13H19FO/c1-10(15)13(4,12(2,3)14)11-8-6-5-7-9-11/h6,8-9,15H,1,5,7H2,2-4H3/t13-/m1/s1
InChIKeyFBAHQCYOZSKWPM-CYBMUJFWSA-N
MW210.29 g/mol
LogP4.09
Rot. Bonds3

About (3S)-3-cyclohexa-1,5-dien-1-yl-4-fluoro-3,4-dimethylpent-1-en-2-ol

(3S)-3-cyclohexa-1,5-dien-1-yl-4-fluoro-3,4-dimethylpent-1-en-2-ol (PubChem CID 122496232) has the molecular formula C13H19FO and a molecular weight of 210.29 g/mol. Its IUPAC name is (3S)-3-cyclohexa-1,5-dien-1-yl-4-fluoro-3,4-dimethylpent-1-en-2-ol.

Molecular Properties

Compound Name(3S)-3-cyclohexa-1,5-dien-1-yl-4-fluoro-3,4-dimethylpent-1-en-2-ol
PubChem CID122496232
Molecular FormulaC13H19FO
Molecular Weight210.29 g/mol
Exact Mass210.14
IUPAC Name(3S)-3-cyclohexa-1,5-dien-1-yl-4-fluoro-3,4-dimethylpent-1-en-2-ol
SMILESC=C(O)[C@](C)(C1=CCCC=C1)C(C)(C)F
InChIInChI=1S/C13H19FO/c1-10(15)13(4,12(2,3)14)11-8-6-5-7-9-11/h6,8-9,15H,1,5,7H2,2-4H3/t13-/m1/s1
InChIKeyFBAHQCYOZSKWPM-CYBMUJFWSA-N
XLogP4.09
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.29
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-cyclohexa-1,5-dien-1-yl-4-fluoro-3,4-dimethylpent-1-en-2-ol?
The IUPAC name of (3S)-3-cyclohexa-1,5-dien-1-yl-4-fluoro-3,4-dimethylpent-1-en-2-ol (CID 122496232) is (3S)-3-cyclohexa-1,5-dien-1-yl-4-fluoro-3,4-dimethylpent-1-en-2-ol.
What is the SMILES notation for (3S)-3-cyclohexa-1,5-dien-1-yl-4-fluoro-3,4-dimethylpent-1-en-2-ol?
The canonical SMILES for (3S)-3-cyclohexa-1,5-dien-1-yl-4-fluoro-3,4-dimethylpent-1-en-2-ol is C=C(O)[C@](C)(C1=CCCC=C1)C(C)(C)F.
What is the InChIKey of (3S)-3-cyclohexa-1,5-dien-1-yl-4-fluoro-3,4-dimethylpent-1-en-2-ol?
The InChIKey is FBAHQCYOZSKWPM-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H19FO/c1-10(15)13(4,12(2,3)14)11-8-6-5-7-9-11/h6,8-9,15H,1,5,7H2,2-4H3/t13-/m1/s1.
What are the key properties of (3S)-3-cyclohexa-1,5-dien-1-yl-4-fluoro-3,4-dimethylpent-1-en-2-ol?
(3S)-3-cyclohexa-1,5-dien-1-yl-4-fluoro-3,4-dimethylpent-1-en-2-ol has a molecular weight of 210.29 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-cyclohexa-1,5-dien-1-yl-4-fluoro-3,4-dimethylpent-1-en-2-ol is sourced from PubChem (CID 122496232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).