12-propylhenpentacontane

C54H110 — CID 123984579

IUPAC12-propylhenpentacontane
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(CCC)CCCCCCCCCCC
InChIInChI=1S/C54H110/c1-4-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-44-46-48-50-53-54(51-6-3)52-49-47-45-43-14-12-10-8-5-2/h54H,4-53H2,1-3H3
InChIKeyYTKKKMRLUAZTIB-UHFFFAOYSA-N
MW759.47 g/mol
LogP21.17
Rot. Bonds50

About 12-propylhenpentacontane

12-propylhenpentacontane (PubChem CID 123984579) has the molecular formula C54H110 and a molecular weight of 759.47 g/mol. Its IUPAC name is 12-propylhenpentacontane.

Molecular Properties

Compound Name12-propylhenpentacontane
PubChem CID123984579
Molecular FormulaC54H110
Molecular Weight759.47 g/mol
Exact Mass758.86
IUPAC Name12-propylhenpentacontane
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(CCC)CCCCCCCCCCC
InChIInChI=1S/C54H110/c1-4-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-44-46-48-50-53-54(51-6-3)52-49-47-45-43-14-12-10-8-5-2/h54H,4-53H2,1-3H3
InChIKeyYTKKKMRLUAZTIB-UHFFFAOYSA-N
XLogP21.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds50
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.47
LogP ≤ 521.17
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

13-propylheptacosane
CID 90872787
13-propylpentacosane
CID 21183364
9-propyltricosane
CID 54290141
16-propylhexatriacontane
CID 91313942
6-propyltetracosane
CID 91039357
15-propylpentatriacontane
CID 91540514
5-propylpentacosane
CID 91493421
7-pentylheptadecane
CID 528528
15-pentylheptatriacontane
CID 91048198
7-pentylnonadecane
CID 59903423
8-heptyloctadecane
CID 173205504
9-hexylicosane
CID 54443478

Frequently Asked Questions

What is the IUPAC name of 12-propylhenpentacontane?
The IUPAC name of 12-propylhenpentacontane (CID 123984579) is 12-propylhenpentacontane.
What is the SMILES notation for 12-propylhenpentacontane?
The canonical SMILES for 12-propylhenpentacontane is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(CCC)CCCCCCCCCCC.
What is the InChIKey of 12-propylhenpentacontane?
The InChIKey is YTKKKMRLUAZTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H110/c1-4-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-44-46-48-50-53-54(51-6-3)52-49-47-45-43-14-12-10-8-5-2/h54H,4-53H2,1-3H3.
What are the key properties of 12-propylhenpentacontane?
12-propylhenpentacontane has a molecular weight of 759.47 g/mol, XLogP of 21.17, 50 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 12-propylhenpentacontane is sourced from PubChem (CID 123984579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).