5,9,13-trimethylnonatriacontane

C42H86 — CID 6430649

IUPAC5,9,13-trimethylnonatriacontane
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)CCCC(C)CCCC(C)CCCC
InChIInChI=1S/C42H86/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-35-41(4)37-33-39-42(5)38-32-36-40(3)34-9-7-2/h40-42H,6-39H2,1-5H3
InChIKeySRIJSBHDUJOQRK-UHFFFAOYSA-N
MW591.15 g/mol
LogP16.20
Rot. Bonds36

About 5,9,13-trimethylnonatriacontane

5,9,13-trimethylnonatriacontane (PubChem CID 6430649) has the molecular formula C42H86 and a molecular weight of 591.15 g/mol. Its IUPAC name is 5,9,13-trimethylnonatriacontane.

Molecular Properties

Compound Name5,9,13-trimethylnonatriacontane
PubChem CID6430649
Molecular FormulaC42H86
Molecular Weight591.15 g/mol
Exact Mass590.67
IUPAC Name5,9,13-trimethylnonatriacontane
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)CCCC(C)CCCC(C)CCCC
InChIInChI=1S/C42H86/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-35-41(4)37-33-39-42(5)38-32-36-40(3)34-9-7-2/h40-42H,6-39H2,1-5H3
InChIKeySRIJSBHDUJOQRK-UHFFFAOYSA-N
XLogP16.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds36
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.15
LogP ≤ 516.20
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

5,9-dimethyloctacosane
CID 86017569
5,9,13,23-tetramethylnonatriacontane
CID 6430646
(5S,9R)-5,9-dimethylpentadecane
CID 12993532
5,11-dimethylheptacosane
CID 6430065
5-methylicosane
CID 527472
7,11-dimethylpentatriacontane
CID 6430674
5,13,19-trimethylheptatriacontane
CID 172565409
15,19-dimethylpentatriacontane
CID 521781
8,12,20-trimethyltetracontane
CID 6430679
(15R,19S)-15,19-dimethylheptatriacontane
CID 162889716
5,23-dimethyltritriacontane
CID 71339926
5-methyloctatriacontane
CID 527416

Frequently Asked Questions

What is the IUPAC name of 5,9,13-trimethylnonatriacontane?
The IUPAC name of 5,9,13-trimethylnonatriacontane (CID 6430649) is 5,9,13-trimethylnonatriacontane.
What is the SMILES notation for 5,9,13-trimethylnonatriacontane?
The canonical SMILES for 5,9,13-trimethylnonatriacontane is CCCCCCCCCCCCCCCCCCCCCCCCCCC(C)CCCC(C)CCCC(C)CCCC.
What is the InChIKey of 5,9,13-trimethylnonatriacontane?
The InChIKey is SRIJSBHDUJOQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H86/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-35-41(4)37-33-39-42(5)38-32-36-40(3)34-9-7-2/h40-42H,6-39H2,1-5H3.
What are the key properties of 5,9,13-trimethylnonatriacontane?
5,9,13-trimethylnonatriacontane has a molecular weight of 591.15 g/mol, XLogP of 16.20, 36 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5,9,13-trimethylnonatriacontane is sourced from PubChem (CID 6430649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).