13-pentylheptacosane

C32H66 — CID 91387927

IUPAC13-pentylheptacosane
SMILESCCCCCCCCCCCCCCC(CCCCC)CCCCCCCCCCCC
InChIInChI=1S/C32H66/c1-4-7-10-12-14-16-18-19-21-23-25-28-31-32(29-26-9-6-3)30-27-24-22-20-17-15-13-11-8-5-2/h32H,4-31H2,1-3H3
InChIKeyKMWYAPCFQNGPOI-UHFFFAOYSA-N
MW450.88 g/mol
LogP12.59
Rot. Bonds28

About 13-pentylheptacosane

13-pentylheptacosane (PubChem CID 91387927) has the molecular formula C32H66 and a molecular weight of 450.88 g/mol. Its IUPAC name is 13-pentylheptacosane.

Molecular Properties

Compound Name13-pentylheptacosane
PubChem CID91387927
Molecular FormulaC32H66
Molecular Weight450.88 g/mol
Exact Mass450.52
IUPAC Name13-pentylheptacosane
SMILESCCCCCCCCCCCCCCC(CCCCC)CCCCCCCCCCCC
InChIInChI=1S/C32H66/c1-4-7-10-12-14-16-18-19-21-23-25-28-31-32(29-26-9-6-3)30-27-24-22-20-17-15-13-11-8-5-2/h32H,4-31H2,1-3H3
InChIKeyKMWYAPCFQNGPOI-UHFFFAOYSA-N
XLogP12.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds28
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.88
LogP ≤ 512.59
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

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
7-pentylpentacosane
CID 91214353

Frequently Asked Questions

What is the IUPAC name of 13-pentylheptacosane?
The IUPAC name of 13-pentylheptacosane (CID 91387927) is 13-pentylheptacosane.
What is the SMILES notation for 13-pentylheptacosane?
The canonical SMILES for 13-pentylheptacosane is CCCCCCCCCCCCCCC(CCCCC)CCCCCCCCCCCC.
What is the InChIKey of 13-pentylheptacosane?
The InChIKey is KMWYAPCFQNGPOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H66/c1-4-7-10-12-14-16-18-19-21-23-25-28-31-32(29-26-9-6-3)30-27-24-22-20-17-15-13-11-8-5-2/h32H,4-31H2,1-3H3.
What are the key properties of 13-pentylheptacosane?
13-pentylheptacosane has a molecular weight of 450.88 g/mol, XLogP of 12.59, 28 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 13-pentylheptacosane is sourced from PubChem (CID 91387927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).