1,5-difluoro-6-methyl-6-(4-octylcyclohexa-2,4-dien-1-yl)cyclohexa-1,3-diene

C21H30F2 — CID 67648693

IUPAC1,5-difluoro-6-methyl-6-(4-octylcyclohexa-2,4-dien-1-yl)cyclohexa-1,3-diene
SMILESCCCCCCCCC1=CCC(C2(C)C(F)=CC=CC2F)C=C1
InChIInChI=1S/C21H30F2/c1-3-4-5-6-7-8-10-17-13-15-18(16-14-17)21(2)19(22)11-9-12-20(21)23/h9,11-15,18-19H,3-8,10,16H2,1-2H3
InChIKeyKMNJAYVIXPRWHI-UHFFFAOYSA-N
MW320.47 g/mol
LogP7.01
Rot. Bonds8

About 1,5-difluoro-6-methyl-6-(4-octylcyclohexa-2,4-dien-1-yl)cyclohexa-1,3-diene

1,5-difluoro-6-methyl-6-(4-octylcyclohexa-2,4-dien-1-yl)cyclohexa-1,3-diene (PubChem CID 67648693) has the molecular formula C21H30F2 and a molecular weight of 320.47 g/mol. Its IUPAC name is 1,5-difluoro-6-methyl-6-(4-octylcyclohexa-2,4-dien-1-yl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name1,5-difluoro-6-methyl-6-(4-octylcyclohexa-2,4-dien-1-yl)cyclohexa-1,3-diene
PubChem CID67648693
Molecular FormulaC21H30F2
Molecular Weight320.47 g/mol
Exact Mass320.23
IUPAC Name1,5-difluoro-6-methyl-6-(4-octylcyclohexa-2,4-dien-1-yl)cyclohexa-1,3-diene
SMILESCCCCCCCCC1=CCC(C2(C)C(F)=CC=CC2F)C=C1
InChIInChI=1S/C21H30F2/c1-3-4-5-6-7-8-10-17-13-15-18(16-14-17)21(2)19(22)11-9-12-20(21)23/h9,11-15,18-19H,3-8,10,16H2,1-2H3
InChIKeyKMNJAYVIXPRWHI-UHFFFAOYSA-N
XLogP7.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.47
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,5-difluoro-6-(4-methylcyclohexa-2,4-dien-1-yl)-6-pentylcyclohexa-1,3-diene
CID 67647115
(4-pentylcyclohexa-2,4-dien-1-yl)boronic acid
CID 134064083
5-fluoro-2-propylcyclohexa-1,3-diene
CID 123958861
2-heptadecylcyclopenta-1,3-diene
CID 91156945
(1E,3Z,5Z)-2-hexyl-4,7-dimethylcycloocta-1,3,5-triene
CID 143192924
1-(2,2-difluoroethyl)-4-(4-hexylcyclohexa-2,4-dien-1-yl)cyclohexane-1-carboxylic acid
CID 56628309
(4-fluorophenyl) 2,6-difluoro-4-(4-heptylcyclohexa-2,4-dien-1-yl)benzoate
CID 54444939
2-(4-hexylcyclohexa-2,4-dien-1-yl)-5-(4-phenylphenyl)-1,3,4-oxadiazole
CID 154935418
CID 91524278
CID 91524278
2,5-dibutyl-5-methylcyclohexa-1,3-diene
CID 90832569
chloro-dimethyl-(3-octylcyclopenta-2,4-dien-1-yl)silane
CID 141235544
1-hexyl-4-methylcycloocta-1,3,5,7-tetraene
CID 123846771

Frequently Asked Questions

What is the IUPAC name of 1,5-difluoro-6-methyl-6-(4-octylcyclohexa-2,4-dien-1-yl)cyclohexa-1,3-diene?
The IUPAC name of 1,5-difluoro-6-methyl-6-(4-octylcyclohexa-2,4-dien-1-yl)cyclohexa-1,3-diene (CID 67648693) is 1,5-difluoro-6-methyl-6-(4-octylcyclohexa-2,4-dien-1-yl)cyclohexa-1,3-diene.
What is the SMILES notation for 1,5-difluoro-6-methyl-6-(4-octylcyclohexa-2,4-dien-1-yl)cyclohexa-1,3-diene?
The canonical SMILES for 1,5-difluoro-6-methyl-6-(4-octylcyclohexa-2,4-dien-1-yl)cyclohexa-1,3-diene is CCCCCCCCC1=CCC(C2(C)C(F)=CC=CC2F)C=C1.
What is the InChIKey of 1,5-difluoro-6-methyl-6-(4-octylcyclohexa-2,4-dien-1-yl)cyclohexa-1,3-diene?
The InChIKey is KMNJAYVIXPRWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F2/c1-3-4-5-6-7-8-10-17-13-15-18(16-14-17)21(2)19(22)11-9-12-20(21)23/h9,11-15,18-19H,3-8,10,16H2,1-2H3.
What are the key properties of 1,5-difluoro-6-methyl-6-(4-octylcyclohexa-2,4-dien-1-yl)cyclohexa-1,3-diene?
1,5-difluoro-6-methyl-6-(4-octylcyclohexa-2,4-dien-1-yl)cyclohexa-1,3-diene has a molecular weight of 320.47 g/mol, XLogP of 7.01, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-difluoro-6-methyl-6-(4-octylcyclohexa-2,4-dien-1-yl)cyclohexa-1,3-diene is sourced from PubChem (CID 67648693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).