5-ethyl-5-methylhentetracontane

C44H90 — CID 123896152

IUPAC5-ethyl-5-methylhentetracontane
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)(CC)CCCC
InChIInChI=1S/C44H90/c1-5-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-43-44(4,7-3)42-9-6-2/h5-43H2,1-4H3
InChIKeyAELIKCLLGCCLCT-UHFFFAOYSA-N
MW619.20 g/mol
LogP17.27
Rot. Bonds39

About 5-ethyl-5-methylhentetracontane

5-ethyl-5-methylhentetracontane (PubChem CID 123896152) has the molecular formula C44H90 and a molecular weight of 619.20 g/mol. Its IUPAC name is 5-ethyl-5-methylhentetracontane.

Molecular Properties

Compound Name5-ethyl-5-methylhentetracontane
PubChem CID123896152
Molecular FormulaC44H90
Molecular Weight619.20 g/mol
Exact Mass618.70
IUPAC Name5-ethyl-5-methylhentetracontane
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)(CC)CCCC
InChIInChI=1S/C44H90/c1-5-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-43-44(4,7-3)42-9-6-2/h5-43H2,1-4H3
InChIKeyAELIKCLLGCCLCT-UHFFFAOYSA-N
XLogP17.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds39
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.20
LogP ≤ 517.27
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

5-ethyl-5-methylundecane
CID 57491570
5-ethyl-5-methylhenicosane
CID 86034991
3-ethyl-3-methyltetradecane
CID 54159558
3-ethyl-3-methyldodecane
CID 56619966
3-ethyl-3-methyldecane
CID 545661
5-butyl-5-methylpentadecane
CID 174700907
ethane;4-ethyl-4-methylnonane
CID 164538733
11-methyl-11-nonylhenicosane
CID 19690388
13-methyl-13-octylhentriacontane
CID 173152457
4-ethyl-4-methyloctane;propane
CID 176660925
2-ethyl-N,2-dimethylundecan-1-amine
CID 63508847
4-ethyl-2,4-dimethylundecane
CID 22481197

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-5-methylhentetracontane?
The IUPAC name of 5-ethyl-5-methylhentetracontane (CID 123896152) is 5-ethyl-5-methylhentetracontane.
What is the SMILES notation for 5-ethyl-5-methylhentetracontane?
The canonical SMILES for 5-ethyl-5-methylhentetracontane is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)(CC)CCCC.
What is the InChIKey of 5-ethyl-5-methylhentetracontane?
The InChIKey is AELIKCLLGCCLCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H90/c1-5-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-43-44(4,7-3)42-9-6-2/h5-43H2,1-4H3.
What are the key properties of 5-ethyl-5-methylhentetracontane?
5-ethyl-5-methylhentetracontane has a molecular weight of 619.20 g/mol, XLogP of 17.27, 39 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-5-methylhentetracontane is sourced from PubChem (CID 123896152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).