3-[6-(4-methylphenoxy)hexyl]bicyclo[4.2.0]octa-1(6),2,4-triene

C21H26O — CID 153457662

IUPAC3-[6-(4-methylphenoxy)hexyl]bicyclo[4.2.0]octa-1(6),2,4-triene
SMILESCc1ccc(OCCCCCCc2ccc3c(c2)CC3)cc1
InChIInChI=1S/C21H26O/c1-17-7-13-21(14-8-17)22-15-5-3-2-4-6-18-9-10-19-11-12-20(19)16-18/h7-10,13-14,16H,2-6,11-12,15H2,1H3
InChIKeyUMJBRXFCLZUKDR-UHFFFAOYSA-N
MW294.44 g/mol
LogP5.28
Rot. Bonds8

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

3-[6-(4-methylphenoxy)hexyl]bicyclo[4.2.0]octa-1(6),2,4-triene (PubChem CID 153457662) has the molecular formula C21H26O and a molecular weight of 294.44 g/mol. Its IUPAC name is 3-[6-(4-methylphenoxy)hexyl]bicyclo[4.2.0]octa-1(6),2,4-triene.

Molecular Properties

Compound Name3-[6-(4-methylphenoxy)hexyl]bicyclo[4.2.0]octa-1(6),2,4-triene
PubChem CID153457662
Molecular FormulaC21H26O
Molecular Weight294.44 g/mol
Exact Mass294.20
IUPAC Name3-[6-(4-methylphenoxy)hexyl]bicyclo[4.2.0]octa-1(6),2,4-triene
SMILESCc1ccc(OCCCCCCc2ccc3c(c2)CC3)cc1
InChIInChI=1S/C21H26O/c1-17-7-13-21(14-8-17)22-15-5-3-2-4-6-18-9-10-19-11-12-20(19)16-18/h7-10,13-14,16H,2-6,11-12,15H2,1H3
InChIKeyUMJBRXFCLZUKDR-UHFFFAOYSA-N
XLogP5.28
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.44
LogP ≤ 55.28
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-[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
3-[8-(3-methylphenyl)octyl]bicyclo[4.2.0]octa-1(6),2,4-triene
CID 58151344
1-methyl-4-(5-phenoxypentyl)benzene
CID 19755668
4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)butyl acetate
CID 58389492
3-(8-phenyloctyl)bicyclo[4.2.0]octa-1(6),2,4-triene
CID 143940802
2-(4-methylphenoxy)-N-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethyl]acetamide
CID 113101573
CID 147061074
CID 147061074
1-hexoxy-4-pentylbenzene
CID 54277450
1-(6-methoxyhexoxy)-4-methylbenzene
CID 71108625
1-methyl-4-[9-[9-(4-methylphenyl)nonoxy]nonyl]benzene
CID 141394605
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-[6-(4-methylphenoxy)hexyl]bicyclo[4.2.0]octa-1(6),2,4-triene?
The IUPAC name of 3-[6-(4-methylphenoxy)hexyl]bicyclo[4.2.0]octa-1(6),2,4-triene (CID 153457662) is 3-[6-(4-methylphenoxy)hexyl]bicyclo[4.2.0]octa-1(6),2,4-triene.
What is the SMILES notation for 3-[6-(4-methylphenoxy)hexyl]bicyclo[4.2.0]octa-1(6),2,4-triene?
The canonical SMILES for 3-[6-(4-methylphenoxy)hexyl]bicyclo[4.2.0]octa-1(6),2,4-triene is Cc1ccc(OCCCCCCc2ccc3c(c2)CC3)cc1.
What is the InChIKey of 3-[6-(4-methylphenoxy)hexyl]bicyclo[4.2.0]octa-1(6),2,4-triene?
The InChIKey is UMJBRXFCLZUKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O/c1-17-7-13-21(14-8-17)22-15-5-3-2-4-6-18-9-10-19-11-12-20(19)16-18/h7-10,13-14,16H,2-6,11-12,15H2,1H3.
What are the key properties of 3-[6-(4-methylphenoxy)hexyl]bicyclo[4.2.0]octa-1(6),2,4-triene?
3-[6-(4-methylphenoxy)hexyl]bicyclo[4.2.0]octa-1(6),2,4-triene has a molecular weight of 294.44 g/mol, XLogP of 5.28, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(4-methylphenoxy)hexyl]bicyclo[4.2.0]octa-1(6),2,4-triene is sourced from PubChem (CID 153457662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).