1-octyl-3-[4-(4-octylphenyl)phenyl]bicyclo[1.1.1]pentane

C33H48 — CID 10527287

IUPAC1-octyl-3-[4-(4-octylphenyl)phenyl]bicyclo[1.1.1]pentane
SMILESCCCCCCCCc1ccc(-c2ccc(C34CC(CCCCCCCC)(C3)C4)cc2)cc1
InChIInChI=1S/C33H48/c1-3-5-7-9-11-13-15-28-16-18-29(19-17-28)30-20-22-31(23-21-30)33-25-32(26-33,27-33)24-14-12-10-8-6-4-2/h16-23H,3-15,24-27H2,1-2H3
InChIKeyWDRFRQRQXROFFE-UHFFFAOYSA-N
MW444.75 g/mol
LogP10.43
Rot. Bonds16

About 1-octyl-3-[4-(4-octylphenyl)phenyl]bicyclo[1.1.1]pentane

1-octyl-3-[4-(4-octylphenyl)phenyl]bicyclo[1.1.1]pentane (PubChem CID 10527287) has the molecular formula C33H48 and a molecular weight of 444.75 g/mol. Its IUPAC name is 1-octyl-3-[4-(4-octylphenyl)phenyl]bicyclo[1.1.1]pentane.

Molecular Properties

Compound Name1-octyl-3-[4-(4-octylphenyl)phenyl]bicyclo[1.1.1]pentane
PubChem CID10527287
Molecular FormulaC33H48
Molecular Weight444.75 g/mol
Exact Mass444.38
IUPAC Name1-octyl-3-[4-(4-octylphenyl)phenyl]bicyclo[1.1.1]pentane
SMILESCCCCCCCCc1ccc(-c2ccc(C34CC(CCCCCCCC)(C3)C4)cc2)cc1
InChIInChI=1S/C33H48/c1-3-5-7-9-11-13-15-28-16-18-29(19-17-28)30-20-22-31(23-21-30)33-25-32(26-33,27-33)24-14-12-10-8-6-4-2/h16-23H,3-15,24-27H2,1-2H3
InChIKeyWDRFRQRQXROFFE-UHFFFAOYSA-N
XLogP10.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.75
LogP ≤ 510.43
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-octyl-4-(4-octylphenyl)benzene
CID 22766415
1-pentadecyl-4-phenylbenzene
CID 57166115
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CID 19906985
1-butyl-4-nonylbenzene
CID 59545302
1-(chloromethyl)-4-(4-nonylphenyl)benzene
CID 21284608
4-(4-octadecylphenyl)benzenethiol
CID 134936183
6-decyl-2-(6-decylazulen-2-yl)azulene
CID 177425014
1-methyl-4-octylbenzene
CID 11052746
1,3,5-tris(4-phenylphenyl)-2,4,6-tris(4-tetradecylphenyl)benzene
CID 132609480
4-hexyl-N-[4-[4-(4-hexylanilino)phenyl]phenyl]aniline
CID 102049508
1-(4-methylphenyl)-4-pentylbicyclo[2.2.2]octane
CID 86138928
1-ethyl-4-[4-(4-propylphenyl)phenyl]bicyclo[2.2.2]octane
CID 86012502

Frequently Asked Questions

What is the IUPAC name of 1-octyl-3-[4-(4-octylphenyl)phenyl]bicyclo[1.1.1]pentane?
The IUPAC name of 1-octyl-3-[4-(4-octylphenyl)phenyl]bicyclo[1.1.1]pentane (CID 10527287) is 1-octyl-3-[4-(4-octylphenyl)phenyl]bicyclo[1.1.1]pentane.
What is the SMILES notation for 1-octyl-3-[4-(4-octylphenyl)phenyl]bicyclo[1.1.1]pentane?
The canonical SMILES for 1-octyl-3-[4-(4-octylphenyl)phenyl]bicyclo[1.1.1]pentane is CCCCCCCCc1ccc(-c2ccc(C34CC(CCCCCCCC)(C3)C4)cc2)cc1.
What is the InChIKey of 1-octyl-3-[4-(4-octylphenyl)phenyl]bicyclo[1.1.1]pentane?
The InChIKey is WDRFRQRQXROFFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48/c1-3-5-7-9-11-13-15-28-16-18-29(19-17-28)30-20-22-31(23-21-30)33-25-32(26-33,27-33)24-14-12-10-8-6-4-2/h16-23H,3-15,24-27H2,1-2H3.
What are the key properties of 1-octyl-3-[4-(4-octylphenyl)phenyl]bicyclo[1.1.1]pentane?
1-octyl-3-[4-(4-octylphenyl)phenyl]bicyclo[1.1.1]pentane has a molecular weight of 444.75 g/mol, XLogP of 10.43, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octyl-3-[4-(4-octylphenyl)phenyl]bicyclo[1.1.1]pentane is sourced from PubChem (CID 10527287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).