5,13,19-trimethylheptatriacontane

C40H82 — CID 172565409

IUPAC5,13,19-trimethylheptatriacontane
SMILESCCCCCCCCCCCCCCCCCCC(C)CCCCCC(C)CCCCCCCC(C)CCCC
InChIInChI=1S/C40H82/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-23-27-34-39(4)36-30-26-31-37-40(5)35-29-25-22-24-28-33-38(3)32-9-7-2/h38-40H,6-37H2,1-5H3
InChIKeyPCUBSOJZWVCYNO-UHFFFAOYSA-N
MW563.10 g/mol
LogP15.42
Rot. Bonds34

About 5,13,19-trimethylheptatriacontane

5,13,19-trimethylheptatriacontane (PubChem CID 172565409) has the molecular formula C40H82 and a molecular weight of 563.10 g/mol. Its IUPAC name is 5,13,19-trimethylheptatriacontane.

Molecular Properties

Compound Name5,13,19-trimethylheptatriacontane
PubChem CID172565409
Molecular FormulaC40H82
Molecular Weight563.10 g/mol
Exact Mass562.64
IUPAC Name5,13,19-trimethylheptatriacontane
SMILESCCCCCCCCCCCCCCCCCCC(C)CCCCCC(C)CCCCCCCC(C)CCCC
InChIInChI=1S/C40H82/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-23-27-34-39(4)36-30-26-31-37-40(5)35-29-25-22-24-28-33-38(3)32-9-7-2/h38-40H,6-37H2,1-5H3
InChIKeyPCUBSOJZWVCYNO-UHFFFAOYSA-N
XLogP15.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds34
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.10
LogP ≤ 515.42
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

5,11-dimethylheptacosane
CID 6430065
5-methylicosane
CID 527472
5,17-dimethylnonacosane
CID 56936184
5,23-dimethyltritriacontane
CID 71339926
5-methyloctatriacontane
CID 527416
(5S)-5-methylnonadecane
CID 170848384
5,15-dimethylpentatriacontane
CID 6430641
5,8,18,24-tetramethylhentriacontane
CID 6430103
5,9-dimethyloctacosane
CID 86017569
5,9,13-trimethylnonatriacontane
CID 6430649
5,9,13,23-tetramethylnonatriacontane
CID 6430646
(5S,9R)-5,9-dimethylpentadecane
CID 12993532

Frequently Asked Questions

What is the IUPAC name of 5,13,19-trimethylheptatriacontane?
The IUPAC name of 5,13,19-trimethylheptatriacontane (CID 172565409) is 5,13,19-trimethylheptatriacontane.
What is the SMILES notation for 5,13,19-trimethylheptatriacontane?
The canonical SMILES for 5,13,19-trimethylheptatriacontane is CCCCCCCCCCCCCCCCCCC(C)CCCCCC(C)CCCCCCCC(C)CCCC.
What is the InChIKey of 5,13,19-trimethylheptatriacontane?
The InChIKey is PCUBSOJZWVCYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H82/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-23-27-34-39(4)36-30-26-31-37-40(5)35-29-25-22-24-28-33-38(3)32-9-7-2/h38-40H,6-37H2,1-5H3.
What are the key properties of 5,13,19-trimethylheptatriacontane?
5,13,19-trimethylheptatriacontane has a molecular weight of 563.10 g/mol, XLogP of 15.42, 34 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5,13,19-trimethylheptatriacontane is sourced from PubChem (CID 172565409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).