19-hexadecyl-19-nonylnonatriacontane

C64H130 — CID 90913331

IUPAC19-hexadecyl-19-nonylnonatriacontane
SMILESCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCC)(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C64H130/c1-5-9-13-17-21-24-27-30-33-35-36-38-41-44-47-51-55-59-63-64(60-56-52-48-20-16-12-8-4,61-57-53-49-45-42-39-32-29-26-23-19-15-11-7-3)62-58-54-50-46-43-40-37-34-31-28-25-22-18-14-10-6-2/h5-63H2,1-4H3
InChIKeyXFXLGGPGUWDUPX-UHFFFAOYSA-N
MW899.74 g/mol
LogP25.07
Rot. Bonds59

About 19-hexadecyl-19-nonylnonatriacontane

19-hexadecyl-19-nonylnonatriacontane (PubChem CID 90913331) has the molecular formula C64H130 and a molecular weight of 899.74 g/mol. Its IUPAC name is 19-hexadecyl-19-nonylnonatriacontane.

Molecular Properties

Compound Name19-hexadecyl-19-nonylnonatriacontane
PubChem CID90913331
Molecular FormulaC64H130
Molecular Weight899.74 g/mol
Exact Mass899.02
IUPAC Name19-hexadecyl-19-nonylnonatriacontane
SMILESCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCC)(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C64H130/c1-5-9-13-17-21-24-27-30-33-35-36-38-41-44-47-51-55-59-63-64(60-56-52-48-20-16-12-8-4,61-57-53-49-45-42-39-32-29-26-23-19-15-11-7-3)62-58-54-50-46-43-40-37-34-31-28-25-22-18-14-10-6-2/h5-63H2,1-4H3
InChIKeyXFXLGGPGUWDUPX-UHFFFAOYSA-N
XLogP25.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds59
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500899.74
LogP ≤ 525.07
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

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6,6-dipentylundecane
CID 19690398
3-heptadecyl-3-(2-hydroxyethyl)pentane-1,5-diol
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3,3-dioctadecylpentane-1,5-diol
CID 59698466
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CID 141338192
7-butyl-7-ethyltetradecane
CID 174665936
4,4-dipentylnonan-1-amine
CID 88632324
4,4-dibutyldodecan-1-ol
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2-(aminomethyl)-2-octylpropane-1,3-diamine
CID 13067190

Frequently Asked Questions

What is the IUPAC name of 19-hexadecyl-19-nonylnonatriacontane?
The IUPAC name of 19-hexadecyl-19-nonylnonatriacontane (CID 90913331) is 19-hexadecyl-19-nonylnonatriacontane.
What is the SMILES notation for 19-hexadecyl-19-nonylnonatriacontane?
The canonical SMILES for 19-hexadecyl-19-nonylnonatriacontane is CCCCCCCCCCCCCCCCCCCCC(CCCCCCCCC)(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC.
What is the InChIKey of 19-hexadecyl-19-nonylnonatriacontane?
The InChIKey is XFXLGGPGUWDUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H130/c1-5-9-13-17-21-24-27-30-33-35-36-38-41-44-47-51-55-59-63-64(60-56-52-48-20-16-12-8-4,61-57-53-49-45-42-39-32-29-26-23-19-15-11-7-3)62-58-54-50-46-43-40-37-34-31-28-25-22-18-14-10-6-2/h5-63H2,1-4H3.
What are the key properties of 19-hexadecyl-19-nonylnonatriacontane?
19-hexadecyl-19-nonylnonatriacontane has a molecular weight of 899.74 g/mol, XLogP of 25.07, 59 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 19-hexadecyl-19-nonylnonatriacontane is sourced from PubChem (CID 90913331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).