8,12,20-trimethyltetracontane

C43H88 — CID 6430679

IUPAC8,12,20-trimethyltetracontane
SMILESCCCCCCCCCCCCCCCCCCCCC(C)CCCCCCCC(C)CCCC(C)CCCCCCC
InChIInChI=1S/C43H88/c1-6-8-10-12-13-14-15-16-17-18-19-20-21-22-23-24-27-31-35-41(3)36-32-28-25-29-33-38-43(5)40-34-39-42(4)37-30-26-11-9-7-2/h41-43H,6-40H2,1-5H3
InChIKeyVUFKLWVJAXLPHF-UHFFFAOYSA-N
MW605.18 g/mol
LogP16.59
Rot. Bonds37

About 8,12,20-trimethyltetracontane

8,12,20-trimethyltetracontane (PubChem CID 6430679) has the molecular formula C43H88 and a molecular weight of 605.18 g/mol. Its IUPAC name is 8,12,20-trimethyltetracontane.

Molecular Properties

Compound Name8,12,20-trimethyltetracontane
PubChem CID6430679
Molecular FormulaC43H88
Molecular Weight605.18 g/mol
Exact Mass604.69
IUPAC Name8,12,20-trimethyltetracontane
SMILESCCCCCCCCCCCCCCCCCCCCC(C)CCCCCCCC(C)CCCC(C)CCCCCCC
InChIInChI=1S/C43H88/c1-6-8-10-12-13-14-15-16-17-18-19-20-21-22-23-24-27-31-35-41(3)36-32-28-25-29-33-38-43(5)40-34-39-42(4)37-30-26-11-9-7-2/h41-43H,6-40H2,1-5H3
InChIKeyVUFKLWVJAXLPHF-UHFFFAOYSA-N
XLogP16.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds37
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.18
LogP ≤ 516.59
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

7,11-dimethylpentatriacontane
CID 6430674
15,19-dimethylpentatriacontane
CID 521781
(15R,19S)-15,19-dimethylheptatriacontane
CID 162889716
11,15-dimethylheptacosane
CID 6430046
10,14,18-trimethyldotriacontane
CID 86017574
10,14-dimethyltetratriacontane
CID 86017565
11,15-dimethyltritriacontane
CID 521778
6,10-dimethyloctadecane
CID 86144179
6,10,24,28-tetramethyloctatriacontane
CID 6430659
7,11,21-trimethylhentriacontane
CID 6430672
11,15-dimethyloctacosane
CID 71367376
9,13-dimethylnonacosane
CID 6430077

Frequently Asked Questions

What is the IUPAC name of 8,12,20-trimethyltetracontane?
The IUPAC name of 8,12,20-trimethyltetracontane (CID 6430679) is 8,12,20-trimethyltetracontane.
What is the SMILES notation for 8,12,20-trimethyltetracontane?
The canonical SMILES for 8,12,20-trimethyltetracontane is CCCCCCCCCCCCCCCCCCCCC(C)CCCCCCCC(C)CCCC(C)CCCCCCC.
What is the InChIKey of 8,12,20-trimethyltetracontane?
The InChIKey is VUFKLWVJAXLPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H88/c1-6-8-10-12-13-14-15-16-17-18-19-20-21-22-23-24-27-31-35-41(3)36-32-28-25-29-33-38-43(5)40-34-39-42(4)37-30-26-11-9-7-2/h41-43H,6-40H2,1-5H3.
What are the key properties of 8,12,20-trimethyltetracontane?
8,12,20-trimethyltetracontane has a molecular weight of 605.18 g/mol, XLogP of 16.59, 37 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 8,12,20-trimethyltetracontane is sourced from PubChem (CID 6430679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).