13-pentylpentacosane

C30H62 — CID 91804884

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

About 13-pentylpentacosane

13-pentylpentacosane (PubChem CID 91804884) has the molecular formula C30H62 and a molecular weight of 422.83 g/mol. Its IUPAC name is 13-pentylpentacosane.

Molecular Properties

Compound Name13-pentylpentacosane
PubChem CID91804884
Molecular FormulaC30H62
Molecular Weight422.83 g/mol
Exact Mass422.49
IUPAC Name13-pentylpentacosane
SMILESCCCCCCCCCCCCC(CCCCC)CCCCCCCCCCCC
InChIInChI=1S/C30H62/c1-4-7-10-12-14-16-18-20-22-25-28-30(27-24-9-6-3)29-26-23-21-19-17-15-13-11-8-5-2/h30H,4-29H2,1-3H3
InChIKeyNXAWUYPEZFVDTA-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-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 13-pentylpentacosane?
The IUPAC name of 13-pentylpentacosane (CID 91804884) is 13-pentylpentacosane.
What is the SMILES notation for 13-pentylpentacosane?
The canonical SMILES for 13-pentylpentacosane is CCCCCCCCCCCCC(CCCCC)CCCCCCCCCCCC.
What is the InChIKey of 13-pentylpentacosane?
The InChIKey is NXAWUYPEZFVDTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H62/c1-4-7-10-12-14-16-18-20-22-25-28-30(27-24-9-6-3)29-26-23-21-19-17-15-13-11-8-5-2/h30H,4-29H2,1-3H3.
What are the key properties of 13-pentylpentacosane?
13-pentylpentacosane 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-pentylpentacosane is sourced from PubChem (CID 91804884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).