10-heptyl-9-hexyl-11-nonyl-10-octyl-11-(2,4,4-trimethylpentan-2-yl)henicosane

C59H120 — CID 141090790

IUPAC10-heptyl-9-hexyl-11-nonyl-10-octyl-11-(2,4,4-trimethylpentan-2-yl)henicosane
SMILESCCCCCCCCCCC(CCCCCCCCC)(C(C)(C)CC(C)(C)C)C(CCCCCCC)(CCCCCCCC)C(CCCCCC)CCCCCCCC
InChIInChI=1S/C59H120/c1-12-18-24-30-34-36-41-47-53-59(57(10,11)54-56(7,8)9,52-46-40-35-31-25-19-13-2)58(50-44-38-28-22-16-5,51-45-39-33-27-21-15-4)55(48-42-29-23-17-6)49-43-37-32-26-20-14-3/h55H,12-54H2,1-11H3
InChIKeyYVDQUQCZYNWELF-UHFFFAOYSA-N
MW829.61 g/mol
LogP22.54
Rot. Bonds46

About 10-heptyl-9-hexyl-11-nonyl-10-octyl-11-(2,4,4-trimethylpentan-2-yl)henicosane

10-heptyl-9-hexyl-11-nonyl-10-octyl-11-(2,4,4-trimethylpentan-2-yl)henicosane (PubChem CID 141090790) has the molecular formula C59H120 and a molecular weight of 829.61 g/mol. Its IUPAC name is 10-heptyl-9-hexyl-11-nonyl-10-octyl-11-(2,4,4-trimethylpentan-2-yl)henicosane.

Molecular Properties

Compound Name10-heptyl-9-hexyl-11-nonyl-10-octyl-11-(2,4,4-trimethylpentan-2-yl)henicosane
PubChem CID141090790
Molecular FormulaC59H120
Molecular Weight829.61 g/mol
Exact Mass828.94
IUPAC Name10-heptyl-9-hexyl-11-nonyl-10-octyl-11-(2,4,4-trimethylpentan-2-yl)henicosane
SMILESCCCCCCCCCCC(CCCCCCCCC)(C(C)(C)CC(C)(C)C)C(CCCCCCC)(CCCCCCCC)C(CCCCCC)CCCCCCCC
InChIInChI=1S/C59H120/c1-12-18-24-30-34-36-41-47-53-59(57(10,11)54-56(7,8)9,52-46-40-35-31-25-19-13-2)58(50-44-38-28-22-16-5,51-45-39-33-27-21-15-4)55(48-42-29-23-17-6)49-43-37-32-26-20-14-3/h55H,12-54H2,1-11H3
InChIKeyYVDQUQCZYNWELF-UHFFFAOYSA-N
XLogP22.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds46
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.61
LogP ≤ 522.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 10-heptyl-9-hexyl-11-nonyl-10-octyl-11-(2,4,4-trimethylpentan-2-yl)henicosane with MolForge

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Related Compounds

13-decyl-14-dodecyl-12-heptyl-11-hexyl-13-nonyl-12-octyl-14-undecylheptacosane
CID 141113065
15-decyl-16-dodecyl-14-heptyl-18-hexadecyl-13-hexyl-15-nonyl-14-octyl-18-pentadecyl-17-tetradecyl-17-tridecyl-16-undecylpentatriacontane
CID 91221048
11-(2-methylheptan-2-yl)docosane
CID 57252514
20-heptadecyl-19-hexadecyl-20-octadecylnonatriacontane
CID 91224963
(2-methyl-3-octylundecan-2-yl)oxyalumane
CID 173044402
9-tert-butylhenicosane
CID 150708915
2,2,22,22-tetramethyl-12-nonyltricosane
CID 150859167
9,10-dioctyloctadecan-9-ylphosphane
CID 18997725
8,9-diheptylhenicosan-8-amine
CID 87777524
9-octyl-10-pentyloctadecan-9-amine
CID 87446758
7,8-dihexylicosan-7-ylphosphane
CID 18442252
8,9-diheptylhenicosan-8-ylphosphane
CID 87777798

Frequently Asked Questions

What is the IUPAC name of 10-heptyl-9-hexyl-11-nonyl-10-octyl-11-(2,4,4-trimethylpentan-2-yl)henicosane?
The IUPAC name of 10-heptyl-9-hexyl-11-nonyl-10-octyl-11-(2,4,4-trimethylpentan-2-yl)henicosane (CID 141090790) is 10-heptyl-9-hexyl-11-nonyl-10-octyl-11-(2,4,4-trimethylpentan-2-yl)henicosane.
What is the SMILES notation for 10-heptyl-9-hexyl-11-nonyl-10-octyl-11-(2,4,4-trimethylpentan-2-yl)henicosane?
The canonical SMILES for 10-heptyl-9-hexyl-11-nonyl-10-octyl-11-(2,4,4-trimethylpentan-2-yl)henicosane is CCCCCCCCCCC(CCCCCCCCC)(C(C)(C)CC(C)(C)C)C(CCCCCCC)(CCCCCCCC)C(CCCCCC)CCCCCCCC.
What is the InChIKey of 10-heptyl-9-hexyl-11-nonyl-10-octyl-11-(2,4,4-trimethylpentan-2-yl)henicosane?
The InChIKey is YVDQUQCZYNWELF-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H120/c1-12-18-24-30-34-36-41-47-53-59(57(10,11)54-56(7,8)9,52-46-40-35-31-25-19-13-2)58(50-44-38-28-22-16-5,51-45-39-33-27-21-15-4)55(48-42-29-23-17-6)49-43-37-32-26-20-14-3/h55H,12-54H2,1-11H3.
What are the key properties of 10-heptyl-9-hexyl-11-nonyl-10-octyl-11-(2,4,4-trimethylpentan-2-yl)henicosane?
10-heptyl-9-hexyl-11-nonyl-10-octyl-11-(2,4,4-trimethylpentan-2-yl)henicosane has a molecular weight of 829.61 g/mol, XLogP of 22.54, 46 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 10-heptyl-9-hexyl-11-nonyl-10-octyl-11-(2,4,4-trimethylpentan-2-yl)henicosane is sourced from PubChem (CID 141090790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).