13-propylpentacosane

C28H58 — CID 21183364

IUPAC13-propylpentacosane
SMILESCCCCCCCCCCCCC(CCC)CCCCCCCCCCCC
InChIInChI=1S/C28H58/c1-4-7-9-11-13-15-17-19-21-23-26-28(25-6-3)27-24-22-20-18-16-14-12-10-8-5-2/h28H,4-27H2,1-3H3
InChIKeyOHONUAWNQNUZFB-UHFFFAOYSA-N
MW394.77 g/mol
LogP11.02
Rot. Bonds24

About 13-propylpentacosane

13-propylpentacosane (PubChem CID 21183364) has the molecular formula C28H58 and a molecular weight of 394.77 g/mol. Its IUPAC name is 13-propylpentacosane.

Molecular Properties

Compound Name13-propylpentacosane
PubChem CID21183364
Molecular FormulaC28H58
Molecular Weight394.77 g/mol
Exact Mass394.45
IUPAC Name13-propylpentacosane
SMILESCCCCCCCCCCCCC(CCC)CCCCCCCCCCCC
InChIInChI=1S/C28H58/c1-4-7-9-11-13-15-17-19-21-23-26-28(25-6-3)27-24-22-20-18-16-14-12-10-8-5-2/h28H,4-27H2,1-3H3
InChIKeyOHONUAWNQNUZFB-UHFFFAOYSA-N
XLogP11.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds24
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.77
LogP ≤ 511.02
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
9-propyltricosane
CID 54290141
16-propylhexatriacontane
CID 91313942
6-propyltetracosane
CID 91039357
15-propylpentatriacontane
CID 91540514
12-propylhenpentacontane
CID 123984579
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 13-propylpentacosane?
The IUPAC name of 13-propylpentacosane (CID 21183364) is 13-propylpentacosane.
What is the SMILES notation for 13-propylpentacosane?
The canonical SMILES for 13-propylpentacosane is CCCCCCCCCCCCC(CCC)CCCCCCCCCCCC.
What is the InChIKey of 13-propylpentacosane?
The InChIKey is OHONUAWNQNUZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H58/c1-4-7-9-11-13-15-17-19-21-23-26-28(25-6-3)27-24-22-20-18-16-14-12-10-8-5-2/h28H,4-27H2,1-3H3.
What are the key properties of 13-propylpentacosane?
13-propylpentacosane has a molecular weight of 394.77 g/mol, XLogP of 11.02, 24 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 13-propylpentacosane is sourced from PubChem (CID 21183364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).