9,9-dioctyloctadecane

C34H70 — CID 19690418

IUPAC9,9-dioctyloctadecane
SMILESCCCCCCCCCC(CCCCCCCC)(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C34H70/c1-5-9-13-17-21-25-29-33-34(30-26-22-18-14-10-6-2,31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4/h5-33H2,1-4H3
InChIKeyXVNJENMBLDROHA-UHFFFAOYSA-N
MW478.93 g/mol
LogP13.37
Rot. Bonds29

About 9,9-dioctyloctadecane

9,9-dioctyloctadecane (PubChem CID 19690418) has the molecular formula C34H70 and a molecular weight of 478.93 g/mol. Its IUPAC name is 9,9-dioctyloctadecane.

Molecular Properties

Compound Name9,9-dioctyloctadecane
PubChem CID19690418
Molecular FormulaC34H70
Molecular Weight478.93 g/mol
Exact Mass478.55
IUPAC Name9,9-dioctyloctadecane
SMILESCCCCCCCCCC(CCCCCCCC)(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C34H70/c1-5-9-13-17-21-25-29-33-34(30-26-22-18-14-10-6-2,31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4/h5-33H2,1-4H3
InChIKeyXVNJENMBLDROHA-UHFFFAOYSA-N
XLogP13.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds29
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.93
LogP ≤ 513.37
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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CID 90913331
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CID 521602
10,10-dibutylicosane
CID 151498539
6,6-dipentylundecane
CID 19690398
3-heptadecyl-3-(2-hydroxyethyl)pentane-1,5-diol
CID 87979521
3,3-dioctadecylpentane-1,5-diol
CID 59698466
9-(2-bromoethyl)-9-octylheptadecane
CID 141338192
7-butyl-7-ethyltetradecane
CID 174665936
4,4-dipentylnonan-1-amine
CID 88632324
4,4-dibutyldodecan-1-ol
CID 87374441
2-(aminomethyl)-2-octylpropane-1,3-diamine
CID 13067190

Frequently Asked Questions

What is the IUPAC name of 9,9-dioctyloctadecane?
The IUPAC name of 9,9-dioctyloctadecane (CID 19690418) is 9,9-dioctyloctadecane.
What is the SMILES notation for 9,9-dioctyloctadecane?
The canonical SMILES for 9,9-dioctyloctadecane is CCCCCCCCCC(CCCCCCCC)(CCCCCCCC)CCCCCCCC.
What is the InChIKey of 9,9-dioctyloctadecane?
The InChIKey is XVNJENMBLDROHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H70/c1-5-9-13-17-21-25-29-33-34(30-26-22-18-14-10-6-2,31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4/h5-33H2,1-4H3.
What are the key properties of 9,9-dioctyloctadecane?
9,9-dioctyloctadecane has a molecular weight of 478.93 g/mol, XLogP of 13.37, 29 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dioctyloctadecane is sourced from PubChem (CID 19690418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).