6-pentyldocosane

C27H56 — CID 90762104

IUPAC6-pentyldocosane
SMILESCCCCCCCCCCCCCCCCC(CCCCC)CCCCC
InChIInChI=1S/C27H56/c1-4-7-10-11-12-13-14-15-16-17-18-19-20-23-26-27(24-21-8-5-2)25-22-9-6-3/h27H,4-26H2,1-3H3
InChIKeyJLWMEWIXSYJRQY-UHFFFAOYSA-N
MW380.75 g/mol
LogP10.63
Rot. Bonds23

About 6-pentyldocosane

6-pentyldocosane (PubChem CID 90762104) has the molecular formula C27H56 and a molecular weight of 380.75 g/mol. Its IUPAC name is 6-pentyldocosane.

Molecular Properties

Compound Name6-pentyldocosane
PubChem CID90762104
Molecular FormulaC27H56
Molecular Weight380.75 g/mol
Exact Mass380.44
IUPAC Name6-pentyldocosane
SMILESCCCCCCCCCCCCCCCCC(CCCCC)CCCCC
InChIInChI=1S/C27H56/c1-4-7-10-11-12-13-14-15-16-17-18-19-20-23-26-27(24-21-8-5-2)25-22-9-6-3/h27H,4-26H2,1-3H3
InChIKeyJLWMEWIXSYJRQY-UHFFFAOYSA-N
XLogP10.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds23
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.75
LogP ≤ 510.63
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
20,26-di(heptadecyl)pentatetracontane
CID 102213068
7-pentylpentacosane
CID 91214353

Frequently Asked Questions

What is the IUPAC name of 6-pentyldocosane?
The IUPAC name of 6-pentyldocosane (CID 90762104) is 6-pentyldocosane.
What is the SMILES notation for 6-pentyldocosane?
The canonical SMILES for 6-pentyldocosane is CCCCCCCCCCCCCCCCC(CCCCC)CCCCC.
What is the InChIKey of 6-pentyldocosane?
The InChIKey is JLWMEWIXSYJRQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H56/c1-4-7-10-11-12-13-14-15-16-17-18-19-20-23-26-27(24-21-8-5-2)25-22-9-6-3/h27H,4-26H2,1-3H3.
What are the key properties of 6-pentyldocosane?
6-pentyldocosane has a molecular weight of 380.75 g/mol, XLogP of 10.63, 23 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-pentyldocosane is sourced from PubChem (CID 90762104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).