(5S)-5-fluoro-5-(4-methylhexoxy)cyclohexa-1,3-diene

C13H21FO — CID 154421990

IUPAC(5S)-5-fluoro-5-(4-methylhexoxy)cyclohexa-1,3-diene
SMILESCCC(C)CCCO[C@@]1(F)C=CC=CC1
InChIInChI=1S/C13H21FO/c1-3-12(2)8-7-11-15-13(14)9-5-4-6-10-13/h4-6,9,12H,3,7-8,10-11H2,1-2H3/t12?,13-/m0/s1
InChIKeyWEYQGYWCGKSZNZ-ABLWVSNPSA-N
MW212.31 g/mol
LogP4.01
Rot. Bonds6

About (5S)-5-fluoro-5-(4-methylhexoxy)cyclohexa-1,3-diene

(5S)-5-fluoro-5-(4-methylhexoxy)cyclohexa-1,3-diene (PubChem CID 154421990) has the molecular formula C13H21FO and a molecular weight of 212.31 g/mol. Its IUPAC name is (5S)-5-fluoro-5-(4-methylhexoxy)cyclohexa-1,3-diene.

Molecular Properties

Compound Name(5S)-5-fluoro-5-(4-methylhexoxy)cyclohexa-1,3-diene
PubChem CID154421990
Molecular FormulaC13H21FO
Molecular Weight212.31 g/mol
Exact Mass212.16
IUPAC Name(5S)-5-fluoro-5-(4-methylhexoxy)cyclohexa-1,3-diene
SMILESCCC(C)CCCO[C@@]1(F)C=CC=CC1
InChIInChI=1S/C13H21FO/c1-3-12(2)8-7-11-15-13(14)9-5-4-6-10-13/h4-6,9,12H,3,7-8,10-11H2,1-2H3/t12?,13-/m0/s1
InChIKeyWEYQGYWCGKSZNZ-ABLWVSNPSA-N
XLogP4.01
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.31
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(1-Cyclohex-2-en-1-yloxy-2,2,2-trifluoroethyl)cyclohexene
CID 86077592
Tetrahydrobenzo[b]pyran
CID 15824515
11-Ethoxy-11-fluorobicyclo[5.3.1]undeca-7,9-diene
CID 11009197
5,6-Difluoro-5-heptoxycyclohexa-1,3-diene
CID 21746763
6-fluoro-3,4,4a,8a-tetrahydro-2H-chromene
CID 68066145
6-Fluoro-4-methylidene-2,3,4a,8a-tetrahydrochromene
CID 70305231
1-[1-(2-Ethylpentoxy)ethyl]-5-fluoro-4-(fluoromethyl)cyclohexa-1,3-diene
CID 70950800
5-Cyclohexa-1,3-dien-1-yl-1-fluoro-2-(methoxymethyl)-4-methylcyclohexa-1,3-diene
CID 70961035
6-ethenyl-5-[(E)-2-fluorobut-1-enyl]-3-methyl-3,4-dihydro-2H-pyran
CID 89247339
5-ethenyl-6-[(Z)-3-fluoro-2-methylprop-1-enyl]-3-methyl-3,4-dihydro-2H-pyran
CID 89247343
6-[(Z)-3-fluoro-2-methylbut-1-enyl]-3,5-dimethyl-3,4-dihydro-2H-pyran
CID 89247420
5-ethyl-6-[(Z)-3-fluoro-2-methylprop-1-enyl]-3-methyl-3,4-dihydro-2H-pyran
CID 89247475

Frequently Asked Questions

What is the IUPAC name of (5S)-5-fluoro-5-(4-methylhexoxy)cyclohexa-1,3-diene?
The IUPAC name of (5S)-5-fluoro-5-(4-methylhexoxy)cyclohexa-1,3-diene (CID 154421990) is (5S)-5-fluoro-5-(4-methylhexoxy)cyclohexa-1,3-diene.
What is the SMILES notation for (5S)-5-fluoro-5-(4-methylhexoxy)cyclohexa-1,3-diene?
The canonical SMILES for (5S)-5-fluoro-5-(4-methylhexoxy)cyclohexa-1,3-diene is CCC(C)CCCO[C@@]1(F)C=CC=CC1.
What is the InChIKey of (5S)-5-fluoro-5-(4-methylhexoxy)cyclohexa-1,3-diene?
The InChIKey is WEYQGYWCGKSZNZ-ABLWVSNPSA-N. The full InChI is InChI=1S/C13H21FO/c1-3-12(2)8-7-11-15-13(14)9-5-4-6-10-13/h4-6,9,12H,3,7-8,10-11H2,1-2H3/t12?,13-/m0/s1.
What are the key properties of (5S)-5-fluoro-5-(4-methylhexoxy)cyclohexa-1,3-diene?
(5S)-5-fluoro-5-(4-methylhexoxy)cyclohexa-1,3-diene has a molecular weight of 212.31 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-fluoro-5-(4-methylhexoxy)cyclohexa-1,3-diene is sourced from PubChem (CID 154421990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).