5-butylhexadecan-5-ylbenzene

C26H46 — CID 173084700

IUPAC5-butylhexadecan-5-ylbenzene
SMILESCCCCCCCCCCCC(CCCC)(CCCC)c1ccccc1
InChIInChI=1S/C26H46/c1-4-7-10-11-12-13-14-15-19-24-26(22-8-5-2,23-9-6-3)25-20-17-16-18-21-25/h16-18,20-21H,4-15,19,22-24H2,1-3H3
InChIKeyAKOYVPCXLYBZGC-UHFFFAOYSA-N
MW358.65 g/mol
LogP9.23
Rot. Bonds17

About 5-butylhexadecan-5-ylbenzene

5-butylhexadecan-5-ylbenzene (PubChem CID 173084700) has the molecular formula C26H46 and a molecular weight of 358.65 g/mol. Its IUPAC name is 5-butylhexadecan-5-ylbenzene.

Molecular Properties

Compound Name5-butylhexadecan-5-ylbenzene
PubChem CID173084700
Molecular FormulaC26H46
Molecular Weight358.65 g/mol
Exact Mass358.36
IUPAC Name5-butylhexadecan-5-ylbenzene
SMILESCCCCCCCCCCCC(CCCC)(CCCC)c1ccccc1
InChIInChI=1S/C26H46/c1-4-7-10-11-12-13-14-15-19-24-26(22-8-5-2,23-9-6-3)25-20-17-16-18-21-25/h16-18,20-21H,4-15,19,22-24H2,1-3H3
InChIKeyAKOYVPCXLYBZGC-UHFFFAOYSA-N
XLogP9.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.65
LogP ≤ 59.23
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

2-ethyl-2-phenyldecan-1-ol
CID 66058928
2-ethyl-2-phenylnonan-1-ol
CID 66057887
3-(chloromethyl)undecan-3-ylbenzene
CID 66033821
2-butyl-2-phenylpropane-1,3-diol
CID 79449681
15-phenylnonacosan-15-ylbenzene
CID 141310981
5-phenylundecan-5-ol
CID 175525363
5-phenyltetradecan-5-ol
CID 175223116
N,2-diethyl-2-phenyldecan-1-amine
CID 63507626
1,1-diphenyldodecan-1-amine
CID 19925745
(8-nonyl-8-phenylheptadecyl) dihydrogen phosphate
CID 141475545
1,1-difluoroheptylbenzene
CID 12070547
2,2-diphenyloctadecanenitrile
CID 154150395

Frequently Asked Questions

What is the IUPAC name of 5-butylhexadecan-5-ylbenzene?
The IUPAC name of 5-butylhexadecan-5-ylbenzene (CID 173084700) is 5-butylhexadecan-5-ylbenzene.
What is the SMILES notation for 5-butylhexadecan-5-ylbenzene?
The canonical SMILES for 5-butylhexadecan-5-ylbenzene is CCCCCCCCCCCC(CCCC)(CCCC)c1ccccc1.
What is the InChIKey of 5-butylhexadecan-5-ylbenzene?
The InChIKey is AKOYVPCXLYBZGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46/c1-4-7-10-11-12-13-14-15-19-24-26(22-8-5-2,23-9-6-3)25-20-17-16-18-21-25/h16-18,20-21H,4-15,19,22-24H2,1-3H3.
What are the key properties of 5-butylhexadecan-5-ylbenzene?
5-butylhexadecan-5-ylbenzene has a molecular weight of 358.65 g/mol, XLogP of 9.23, 17 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butylhexadecan-5-ylbenzene is sourced from PubChem (CID 173084700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).