13-propylheptacosane

C30H62 — CID 90872787

IUPAC13-propylheptacosane
SMILESCCCCCCCCCCCCCCC(CCC)CCCCCCCCCCCC
InChIInChI=1S/C30H62/c1-4-7-9-11-13-15-17-18-20-22-24-26-29-30(27-6-3)28-25-23-21-19-16-14-12-10-8-5-2/h30H,4-29H2,1-3H3
InChIKeyMUKHUPZILYHULF-UHFFFAOYSA-N
MW422.83 g/mol
LogP11.80
Rot. Bonds26

About 13-propylheptacosane

13-propylheptacosane (PubChem CID 90872787) has the molecular formula C30H62 and a molecular weight of 422.83 g/mol. Its IUPAC name is 13-propylheptacosane.

Molecular Properties

Compound Name13-propylheptacosane
PubChem CID90872787
Molecular FormulaC30H62
Molecular Weight422.83 g/mol
Exact Mass422.49
IUPAC Name13-propylheptacosane
SMILESCCCCCCCCCCCCCCC(CCC)CCCCCCCCCCCC
InChIInChI=1S/C30H62/c1-4-7-9-11-13-15-17-18-20-22-24-26-29-30(27-6-3)28-25-23-21-19-16-14-12-10-8-5-2/h30H,4-29H2,1-3H3
InChIKeyMUKHUPZILYHULF-UHFFFAOYSA-N
XLogP11.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds26
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.83
LogP ≤ 511.80
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-propylpentacosane
CID 21183364
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-propylheptacosane?
The IUPAC name of 13-propylheptacosane (CID 90872787) is 13-propylheptacosane.
What is the SMILES notation for 13-propylheptacosane?
The canonical SMILES for 13-propylheptacosane is CCCCCCCCCCCCCCC(CCC)CCCCCCCCCCCC.
What is the InChIKey of 13-propylheptacosane?
The InChIKey is MUKHUPZILYHULF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H62/c1-4-7-9-11-13-15-17-18-20-22-24-26-29-30(27-6-3)28-25-23-21-19-16-14-12-10-8-5-2/h30H,4-29H2,1-3H3.
What are the key properties of 13-propylheptacosane?
13-propylheptacosane has a molecular weight of 422.83 g/mol, XLogP of 11.80, 26 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 13-propylheptacosane is sourced from PubChem (CID 90872787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).