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

C22H28 — CID 143940802

IUPAC3-(8-phenyloctyl)bicyclo[4.2.0]octa-1(6),2,4-triene
SMILESc1ccc(CCCCCCCCc2ccc3c(c2)CC3)cc1
InChIInChI=1S/C22H28/c1(3-6-10-19-11-8-5-9-12-19)2-4-7-13-20-14-15-21-16-17-22(21)18-20/h5,8-9,11-12,14-15,18H,1-4,6-7,10,13,16-17H2
InChIKeyPKDBCXTUDSHFGX-UHFFFAOYSA-N
MW292.47 g/mol
LogP5.91
Rot. Bonds9

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

3-(8-phenyloctyl)bicyclo[4.2.0]octa-1(6),2,4-triene (PubChem CID 143940802) has the molecular formula C22H28 and a molecular weight of 292.47 g/mol. Its IUPAC name is 3-(8-phenyloctyl)bicyclo[4.2.0]octa-1(6),2,4-triene.

Molecular Properties

Compound Name3-(8-phenyloctyl)bicyclo[4.2.0]octa-1(6),2,4-triene
PubChem CID143940802
Molecular FormulaC22H28
Molecular Weight292.47 g/mol
Exact Mass292.22
IUPAC Name3-(8-phenyloctyl)bicyclo[4.2.0]octa-1(6),2,4-triene
SMILESc1ccc(CCCCCCCCc2ccc3c(c2)CC3)cc1
InChIInChI=1S/C22H28/c1(3-6-10-19-11-8-5-9-12-19)2-4-7-13-20-14-15-21-16-17-22(21)18-20/h5,8-9,11-12,14-15,18H,1-4,6-7,10,13,16-17H2
InChIKeyPKDBCXTUDSHFGX-UHFFFAOYSA-N
XLogP5.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.47
LogP ≤ 55.91
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

3-[8-(3-methylphenyl)octyl]bicyclo[4.2.0]octa-1(6),2,4-triene
CID 58151344
CID 147061074
CID 147061074
6-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-1,2,3,4-tetrahydronaphthalene
CID 19914431
4-phenylbutylbenzene
CID 141301927
5-(4-chlorobutyl)-2,3-dihydro-1H-indene
CID 64514679
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
5-benzyl-2,3-dihydro-1H-indene
CID 142307005
6-(4-phenylbutyl)-1H-isoindole
CID 157414357
3-propylbicyclo[4.2.0]octa-1(6),2,4-triene
CID 59134563
1,4-bis(3-phenylpropyl)benzene
CID 59467322
hafnium;4-phenylbutylbenzene
CID 175889972
methane;4-phenylbutylbenzene
CID 173386802

Frequently Asked Questions

What is the IUPAC name of 3-(8-phenyloctyl)bicyclo[4.2.0]octa-1(6),2,4-triene?
The IUPAC name of 3-(8-phenyloctyl)bicyclo[4.2.0]octa-1(6),2,4-triene (CID 143940802) is 3-(8-phenyloctyl)bicyclo[4.2.0]octa-1(6),2,4-triene.
What is the SMILES notation for 3-(8-phenyloctyl)bicyclo[4.2.0]octa-1(6),2,4-triene?
The canonical SMILES for 3-(8-phenyloctyl)bicyclo[4.2.0]octa-1(6),2,4-triene is c1ccc(CCCCCCCCc2ccc3c(c2)CC3)cc1.
What is the InChIKey of 3-(8-phenyloctyl)bicyclo[4.2.0]octa-1(6),2,4-triene?
The InChIKey is PKDBCXTUDSHFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28/c1(3-6-10-19-11-8-5-9-12-19)2-4-7-13-20-14-15-21-16-17-22(21)18-20/h5,8-9,11-12,14-15,18H,1-4,6-7,10,13,16-17H2.
What are the key properties of 3-(8-phenyloctyl)bicyclo[4.2.0]octa-1(6),2,4-triene?
3-(8-phenyloctyl)bicyclo[4.2.0]octa-1(6),2,4-triene has a molecular weight of 292.47 g/mol, XLogP of 5.91, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-phenyloctyl)bicyclo[4.2.0]octa-1(6),2,4-triene is sourced from PubChem (CID 143940802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).