1-benzyl-3,5-dioctylbenzene

C29H44 — CID 22920470

IUPAC1-benzyl-3,5-dioctylbenzene
SMILESCCCCCCCCc1cc(CCCCCCCC)cc(Cc2ccccc2)c1
InChIInChI=1S/C29H44/c1-3-5-7-9-11-14-20-27-23-28(21-15-12-10-8-6-4-2)25-29(24-27)22-26-18-16-13-17-19-26/h13,16-19,23-25H,3-12,14-15,20-22H2,1-2H3
InChIKeyOQRZQNCRTHFKES-UHFFFAOYSA-N
MW392.67 g/mol
LogP9.08
Rot. Bonds16

About 1-benzyl-3,5-dioctylbenzene

1-benzyl-3,5-dioctylbenzene (PubChem CID 22920470) has the molecular formula C29H44 and a molecular weight of 392.67 g/mol. Its IUPAC name is 1-benzyl-3,5-dioctylbenzene.

Molecular Properties

Compound Name1-benzyl-3,5-dioctylbenzene
PubChem CID22920470
Molecular FormulaC29H44
Molecular Weight392.67 g/mol
Exact Mass392.34
IUPAC Name1-benzyl-3,5-dioctylbenzene
SMILESCCCCCCCCc1cc(CCCCCCCC)cc(Cc2ccccc2)c1
InChIInChI=1S/C29H44/c1-3-5-7-9-11-14-20-27-23-28(21-15-12-10-8-6-4-2)25-29(24-27)22-26-18-16-13-17-19-26/h13,16-19,23-25H,3-12,14-15,20-22H2,1-2H3
InChIKeyOQRZQNCRTHFKES-UHFFFAOYSA-N
XLogP9.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.67
LogP ≤ 59.08
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-benzyl-3-pentadecylbenzene
CID 173121378
1,3-bis[(4-dodecylphenyl)methyl]benzene
CID 58298682
octylbenzene
CID 16607
octacosylbenzene
CID 14228596
pentadecane;pentadecylbenzene
CID 174970881
octaoctacontylbenzene
CID 165359374
pentanonacontylbenzene
CID 165359347
1,3-di(tetradecyl)benzene
CID 91053224
hexylbenzene;hydrogen peroxide
CID 90001206
CID 67791041
CID 67791041
dodecylbenzene;sulfane
CID 20560423
azane;tetradecylbenzene
CID 70503489

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3,5-dioctylbenzene?
The IUPAC name of 1-benzyl-3,5-dioctylbenzene (CID 22920470) is 1-benzyl-3,5-dioctylbenzene.
What is the SMILES notation for 1-benzyl-3,5-dioctylbenzene?
The canonical SMILES for 1-benzyl-3,5-dioctylbenzene is CCCCCCCCc1cc(CCCCCCCC)cc(Cc2ccccc2)c1.
What is the InChIKey of 1-benzyl-3,5-dioctylbenzene?
The InChIKey is OQRZQNCRTHFKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44/c1-3-5-7-9-11-14-20-27-23-28(21-15-12-10-8-6-4-2)25-29(24-27)22-26-18-16-13-17-19-26/h13,16-19,23-25H,3-12,14-15,20-22H2,1-2H3.
What are the key properties of 1-benzyl-3,5-dioctylbenzene?
1-benzyl-3,5-dioctylbenzene has a molecular weight of 392.67 g/mol, XLogP of 9.08, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3,5-dioctylbenzene is sourced from PubChem (CID 22920470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).