1-ethyl-4-octacosylbenzene

C36H66 — CID 175218304

IUPAC1-ethyl-4-octacosylbenzene
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCc1ccc(CC)cc1
InChIInChI=1S/C36H66/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-36-33-31-35(4-2)32-34-36/h31-34H,3-30H2,1-2H3
InChIKeyKLJKSHVXYWZVCH-UHFFFAOYSA-N
MW498.92 g/mol
LogP12.95
Rot. Bonds28

About 1-ethyl-4-octacosylbenzene

1-ethyl-4-octacosylbenzene (PubChem CID 175218304) has the molecular formula C36H66 and a molecular weight of 498.92 g/mol. Its IUPAC name is 1-ethyl-4-octacosylbenzene.

Molecular Properties

Compound Name1-ethyl-4-octacosylbenzene
PubChem CID175218304
Molecular FormulaC36H66
Molecular Weight498.92 g/mol
Exact Mass498.52
IUPAC Name1-ethyl-4-octacosylbenzene
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCc1ccc(CC)cc1
InChIInChI=1S/C36H66/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-36-33-31-35(4-2)32-34-36/h31-34H,3-30H2,1-2H3
InChIKeyKLJKSHVXYWZVCH-UHFFFAOYSA-N
XLogP12.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds28
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.92
LogP ≤ 512.95
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-butyl-4-nonylbenzene
CID 59545302
1,4-diethylbenzene;heptane
CID 175370860
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
1,4-diethylbenzene;bis(1-ethyl-4-methylbenzene);1-ethyl-4-propylbenzene;bis(1-methyl-4-pentylbenzene);1,4-xylene
CID 165022765
cyclopropane;1-ethyl-4-methylbenzene;1-methyl-4-pentylbenzene
CID 161488125
1-methyl-4-octylbenzene
CID 11052746
(4-undecylphenyl)methanethiol
CID 152658546
1-bromo-4-dodecylbenzene
CID 15120506
1-bromo-4-hexadecylbenzene
CID 598602
CID 59957588
CID 59957588
1-iodo-4-octadecylbenzene
CID 141122271
1-butyl-4-(4-ethylphenyl)benzene;ethane
CID 145367281

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-octacosylbenzene?
The IUPAC name of 1-ethyl-4-octacosylbenzene (CID 175218304) is 1-ethyl-4-octacosylbenzene.
What is the SMILES notation for 1-ethyl-4-octacosylbenzene?
The canonical SMILES for 1-ethyl-4-octacosylbenzene is CCCCCCCCCCCCCCCCCCCCCCCCCCCCc1ccc(CC)cc1.
What is the InChIKey of 1-ethyl-4-octacosylbenzene?
The InChIKey is KLJKSHVXYWZVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H66/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-36-33-31-35(4-2)32-34-36/h31-34H,3-30H2,1-2H3.
What are the key properties of 1-ethyl-4-octacosylbenzene?
1-ethyl-4-octacosylbenzene has a molecular weight of 498.92 g/mol, XLogP of 12.95, 28 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-octacosylbenzene is sourced from PubChem (CID 175218304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).