23-pentyloctatetracontane

C53H108 — CID 90998666

IUPAC23-pentyloctatetracontane
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(CCCCC)CCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C53H108/c1-4-7-10-12-14-16-18-20-22-24-26-28-29-30-32-34-36-38-40-42-44-46-49-52-53(50-47-9-6-3)51-48-45-43-41-39-37-35-33-31-27-25-23-21-19-17-15-13-11-8-5-2/h53H,4-52H2,1-3H3
InChIKeyCDQSPMWWPQZVKA-UHFFFAOYSA-N
MW745.45 g/mol
LogP20.78
Rot. Bonds49

About 23-pentyloctatetracontane

23-pentyloctatetracontane (PubChem CID 90998666) has the molecular formula C53H108 and a molecular weight of 745.45 g/mol. Its IUPAC name is 23-pentyloctatetracontane.

Molecular Properties

Compound Name23-pentyloctatetracontane
PubChem CID90998666
Molecular FormulaC53H108
Molecular Weight745.45 g/mol
Exact Mass744.85
IUPAC Name23-pentyloctatetracontane
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(CCCCC)CCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C53H108/c1-4-7-10-12-14-16-18-20-22-24-26-28-29-30-32-34-36-38-40-42-44-46-49-52-53(50-47-9-6-3)51-48-45-43-41-39-37-35-33-31-27-25-23-21-19-17-15-13-11-8-5-2/h53H,4-52H2,1-3H3
InChIKeyCDQSPMWWPQZVKA-UHFFFAOYSA-N
XLogP20.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds49
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.45
LogP ≤ 520.78
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-pentylheptacosane
CID 91387927
10-octylicosane
CID 20514731
7-pentylheptadecane
CID 528528
15-pentylheptatriacontane
CID 91048198
7-pentylnonadecane
CID 59903423
8-heptyloctadecane
CID 173205504
9-hexylicosane
CID 54443478
18-hexyl-53-octyl-13-pentyl-48-tetradecylnonahexacontane
CID 162711023
11-pentylheptacosane
CID 91575569
17-pentylhexatriacontane
CID 91327833
6-pentyldocosane
CID 90762104
20,26-di(heptadecyl)pentatetracontane
CID 102213068

Frequently Asked Questions

What is the IUPAC name of 23-pentyloctatetracontane?
The IUPAC name of 23-pentyloctatetracontane (CID 90998666) is 23-pentyloctatetracontane.
What is the SMILES notation for 23-pentyloctatetracontane?
The canonical SMILES for 23-pentyloctatetracontane is CCCCCCCCCCCCCCCCCCCCCCCCCC(CCCCC)CCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 23-pentyloctatetracontane?
The InChIKey is CDQSPMWWPQZVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H108/c1-4-7-10-12-14-16-18-20-22-24-26-28-29-30-32-34-36-38-40-42-44-46-49-52-53(50-47-9-6-3)51-48-45-43-41-39-37-35-33-31-27-25-23-21-19-17-15-13-11-8-5-2/h53H,4-52H2,1-3H3.
What are the key properties of 23-pentyloctatetracontane?
23-pentyloctatetracontane has a molecular weight of 745.45 g/mol, XLogP of 20.78, 49 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 23-pentyloctatetracontane is sourced from PubChem (CID 90998666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).