3-[8-(3-methylphenyl)octyl]bicyclo[4.2.0]octa-1(6),2,4-triene

C23H30 — CID 58151344

IUPAC3-[8-(3-methylphenyl)octyl]bicyclo[4.2.0]octa-1(6),2,4-triene
SMILESCc1cccc(CCCCCCCCc2ccc3c(c2)CC3)c1
InChIInChI=1S/C23H30/c1-19-9-8-12-20(17-19)10-6-4-2-3-5-7-11-21-13-14-22-15-16-23(22)18-21/h8-9,12-14,17-18H,2-7,10-11,15-16H2,1H3
InChIKeyZQMPTBKCZMPTKN-UHFFFAOYSA-N
MW306.49 g/mol
LogP6.22
Rot. Bonds9

About 3-[8-(3-methylphenyl)octyl]bicyclo[4.2.0]octa-1(6),2,4-triene

3-[8-(3-methylphenyl)octyl]bicyclo[4.2.0]octa-1(6),2,4-triene (PubChem CID 58151344) has the molecular formula C23H30 and a molecular weight of 306.49 g/mol. Its IUPAC name is 3-[8-(3-methylphenyl)octyl]bicyclo[4.2.0]octa-1(6),2,4-triene.

Molecular Properties

Compound Name3-[8-(3-methylphenyl)octyl]bicyclo[4.2.0]octa-1(6),2,4-triene
PubChem CID58151344
Molecular FormulaC23H30
Molecular Weight306.49 g/mol
Exact Mass306.23
IUPAC Name3-[8-(3-methylphenyl)octyl]bicyclo[4.2.0]octa-1(6),2,4-triene
SMILESCc1cccc(CCCCCCCCc2ccc3c(c2)CC3)c1
InChIInChI=1S/C23H30/c1-19-9-8-12-20(17-19)10-6-4-2-3-5-7-11-21-13-14-22-15-16-23(22)18-21/h8-9,12-14,17-18H,2-7,10-11,15-16H2,1H3
InChIKeyZQMPTBKCZMPTKN-UHFFFAOYSA-N
XLogP6.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.49
LogP ≤ 56.22
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-methyl-3-[8-(3-methylphenyl)octyl]benzene
CID 22920080
3-(8-phenyloctyl)bicyclo[4.2.0]octa-1(6),2,4-triene
CID 143940802
1-butyl-3-ethenylbenzene;1-ethenyl-3-hexylbenzene;1-ethenyl-3-methylbenzene;3-hexylbicyclo[4.2.0]octa-1(6),2,4-triene
CID 159227161
1-bromo-4-[9-(3-methylphenyl)nonyl]benzene
CID 123837284
N-[3-(3-methylphenyl)propyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 84533264
3-[6-(4-methylphenoxy)hexyl]bicyclo[4.2.0]octa-1(6),2,4-triene
CID 153457662
3-[10-(4-methylphenoxy)decyl]bicyclo[4.2.0]octa-1(6),2,4-triene
CID 153457684
N-[4-[8-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)octyl]phenyl]-N-[4-[4-(N-[4-[8-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)octyl]phenyl]-4-methylanilino)phenyl]phenyl]-4-methylaniline
CID 58251066
ethane;1-methyl-3-pentylbenzene
CID 143267779
CID 147061074
CID 147061074
1-(7-methoxyheptyl)-3-methylbenzene
CID 70248389
9-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-9-[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)pentyl]-2,7-dimethylfluorene
CID 123883397

Frequently Asked Questions

What is the IUPAC name of 3-[8-(3-methylphenyl)octyl]bicyclo[4.2.0]octa-1(6),2,4-triene?
The IUPAC name of 3-[8-(3-methylphenyl)octyl]bicyclo[4.2.0]octa-1(6),2,4-triene (CID 58151344) is 3-[8-(3-methylphenyl)octyl]bicyclo[4.2.0]octa-1(6),2,4-triene.
What is the SMILES notation for 3-[8-(3-methylphenyl)octyl]bicyclo[4.2.0]octa-1(6),2,4-triene?
The canonical SMILES for 3-[8-(3-methylphenyl)octyl]bicyclo[4.2.0]octa-1(6),2,4-triene is Cc1cccc(CCCCCCCCc2ccc3c(c2)CC3)c1.
What is the InChIKey of 3-[8-(3-methylphenyl)octyl]bicyclo[4.2.0]octa-1(6),2,4-triene?
The InChIKey is ZQMPTBKCZMPTKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30/c1-19-9-8-12-20(17-19)10-6-4-2-3-5-7-11-21-13-14-22-15-16-23(22)18-21/h8-9,12-14,17-18H,2-7,10-11,15-16H2,1H3.
What are the key properties of 3-[8-(3-methylphenyl)octyl]bicyclo[4.2.0]octa-1(6),2,4-triene?
3-[8-(3-methylphenyl)octyl]bicyclo[4.2.0]octa-1(6),2,4-triene has a molecular weight of 306.49 g/mol, XLogP of 6.22, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(3-methylphenyl)octyl]bicyclo[4.2.0]octa-1(6),2,4-triene is sourced from PubChem (CID 58151344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).