1-benzyl-3-pentadecylbenzene

C28H42 — CID 173121378

IUPAC1-benzyl-3-pentadecylbenzene
SMILESCCCCCCCCCCCCCCCc1cccc(Cc2ccccc2)c1
InChIInChI=1S/C28H42/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-19-27-22-18-23-28(25-27)24-26-20-16-14-17-21-26/h14,16-18,20-23,25H,2-13,15,19,24H2,1H3
InChIKeyDWTQHPZXXLFETC-UHFFFAOYSA-N
MW378.64 g/mol
LogP8.91
Rot. Bonds16

About 1-benzyl-3-pentadecylbenzene

1-benzyl-3-pentadecylbenzene (PubChem CID 173121378) has the molecular formula C28H42 and a molecular weight of 378.64 g/mol. Its IUPAC name is 1-benzyl-3-pentadecylbenzene.

Molecular Properties

Compound Name1-benzyl-3-pentadecylbenzene
PubChem CID173121378
Molecular FormulaC28H42
Molecular Weight378.64 g/mol
Exact Mass378.33
IUPAC Name1-benzyl-3-pentadecylbenzene
SMILESCCCCCCCCCCCCCCCc1cccc(Cc2ccccc2)c1
InChIInChI=1S/C28H42/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-19-27-22-18-23-28(25-27)24-26-20-16-14-17-21-26/h14,16-18,20-23,25H,2-13,15,19,24H2,1H3
InChIKeyDWTQHPZXXLFETC-UHFFFAOYSA-N
XLogP8.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.64
LogP ≤ 58.91
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

1-benzyl-3,5-dioctylbenzene
CID 22920470
1,3-bis[(4-dodecylphenyl)methyl]benzene
CID 58298682
1-benzyl-3-(6-phenylhexyl)benzene
CID 123789235
1,3-di(tetradecyl)benzene
CID 91053224
octacosylbenzene
CID 14228596
pentadecane;pentadecylbenzene
CID 174970881
octylbenzene
CID 16607
octaoctacontylbenzene
CID 165359374
pentanonacontylbenzene
CID 165359347
1,3-dipentylbenzene;fluorobenzene
CID 174957175
hexylbenzene;hydrogen peroxide
CID 90001206
CID 67791041
CID 67791041

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-pentadecylbenzene?
The IUPAC name of 1-benzyl-3-pentadecylbenzene (CID 173121378) is 1-benzyl-3-pentadecylbenzene.
What is the SMILES notation for 1-benzyl-3-pentadecylbenzene?
The canonical SMILES for 1-benzyl-3-pentadecylbenzene is CCCCCCCCCCCCCCCc1cccc(Cc2ccccc2)c1.
What is the InChIKey of 1-benzyl-3-pentadecylbenzene?
The InChIKey is DWTQHPZXXLFETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-19-27-22-18-23-28(25-27)24-26-20-16-14-17-21-26/h14,16-18,20-23,25H,2-13,15,19,24H2,1H3.
What are the key properties of 1-benzyl-3-pentadecylbenzene?
1-benzyl-3-pentadecylbenzene has a molecular weight of 378.64 g/mol, XLogP of 8.91, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-pentadecylbenzene is sourced from PubChem (CID 173121378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).