6-ethyl-2,8-dimethylicosane;2,6,9-trimethylhenicosane

C48H100 — CID 160563987

IUPAC6-ethyl-2,8-dimethylicosane;2,6,9-trimethylhenicosane
SMILESCCCCCCCCCCCCC(C)CC(CC)CCCC(C)C.CCCCCCCCCCCCC(C)CCC(C)CCCC(C)C
InChIInChI=1S/2C24H50/c1-6-7-8-9-10-11-12-13-14-15-18-23(4)20-21-24(5)19-16-17-22(2)3;1-6-8-9-10-11-12-13-14-15-16-19-23(5)21-24(7-2)20-17-18-22(3)4/h2*22-24H,6-21H2,1-5H3
InChIKeyQZRKZTPYDBDNSV-UHFFFAOYSA-N
MW677.33 g/mol
LogP18.35
Rot. Bonds36

About 6-ethyl-2,8-dimethylicosane;2,6,9-trimethylhenicosane

6-ethyl-2,8-dimethylicosane;2,6,9-trimethylhenicosane (PubChem CID 160563987) has the molecular formula C48H100 and a molecular weight of 677.33 g/mol. Its IUPAC name is 6-ethyl-2,8-dimethylicosane;2,6,9-trimethylhenicosane.

Molecular Properties

Compound Name6-ethyl-2,8-dimethylicosane;2,6,9-trimethylhenicosane
PubChem CID160563987
Molecular FormulaC48H100
Molecular Weight677.33 g/mol
Exact Mass676.78
IUPAC Name6-ethyl-2,8-dimethylicosane;2,6,9-trimethylhenicosane
SMILESCCCCCCCCCCCCC(C)CC(CC)CCCC(C)C.CCCCCCCCCCCCC(C)CCC(C)CCCC(C)C
InChIInChI=1S/2C24H50/c1-6-7-8-9-10-11-12-13-14-15-18-23(4)20-21-24(5)19-16-17-22(2)3;1-6-8-9-10-11-12-13-14-15-16-19-23(5)21-24(7-2)20-17-18-22(3)4/h2*22-24H,6-21H2,1-5H3
InChIKeyQZRKZTPYDBDNSV-UHFFFAOYSA-N
XLogP18.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds36
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.33
LogP ≤ 518.35
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

10-ethyl-2,6,12-trimethyloctacosane
CID 123697620
11-ethyl-9-methylhenicosane
CID 154589575
5-ethyl-7-methylhexadecane
CID 173452938
11-ethyl-2,6,9-trimethyltridecane
CID 123326718
19-ethyl-15-methyltetratriacontane
CID 123150994
2,15,18-trimethylhentriacontane
CID 90944921
2,6,10-trimethyldocosane
CID 175986851
2,6-dimethyltriacontane
CID 526581
2,6-dimethylicosane
CID 54262109
2,6-dimethyltridecane
CID 524061
18-ethyl-15-methyltetratriacontane
CID 123619510
15,19-didecyl-11-ethyl-23-methyltritriacontane
CID 175146840

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-2,8-dimethylicosane;2,6,9-trimethylhenicosane?
The IUPAC name of 6-ethyl-2,8-dimethylicosane;2,6,9-trimethylhenicosane (CID 160563987) is 6-ethyl-2,8-dimethylicosane;2,6,9-trimethylhenicosane.
What is the SMILES notation for 6-ethyl-2,8-dimethylicosane;2,6,9-trimethylhenicosane?
The canonical SMILES for 6-ethyl-2,8-dimethylicosane;2,6,9-trimethylhenicosane is CCCCCCCCCCCCC(C)CC(CC)CCCC(C)C.CCCCCCCCCCCCC(C)CCC(C)CCCC(C)C.
What is the InChIKey of 6-ethyl-2,8-dimethylicosane;2,6,9-trimethylhenicosane?
The InChIKey is QZRKZTPYDBDNSV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H50/c1-6-7-8-9-10-11-12-13-14-15-18-23(4)20-21-24(5)19-16-17-22(2)3;1-6-8-9-10-11-12-13-14-15-16-19-23(5)21-24(7-2)20-17-18-22(3)4/h2*22-24H,6-21H2,1-5H3.
What are the key properties of 6-ethyl-2,8-dimethylicosane;2,6,9-trimethylhenicosane?
6-ethyl-2,8-dimethylicosane;2,6,9-trimethylhenicosane has a molecular weight of 677.33 g/mol, XLogP of 18.35, 36 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-2,8-dimethylicosane;2,6,9-trimethylhenicosane is sourced from PubChem (CID 160563987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).