9,17-dimethyl-11,13,15-trioctylpentacosane

C51H104 — CID 140909341

IUPAC9,17-dimethyl-11,13,15-trioctylpentacosane
SMILESCCCCCCCCC(C)CC(CCCCCCCC)CC(CCCCCCCC)CC(CCCCCCCC)CC(C)CCCCCCCC
InChIInChI=1S/C51H104/c1-8-13-18-23-28-33-38-47(6)43-49(40-35-30-25-20-15-10-3)45-51(42-37-32-27-22-17-12-5)46-50(41-36-31-26-21-16-11-4)44-48(7)39-34-29-24-19-14-9-2/h47-51H,8-46H2,1-7H3
InChIKeyVIJHYYOUEMEXEP-UHFFFAOYSA-N
MW717.39 g/mol
LogP19.42
Rot. Bonds43

About 9,17-dimethyl-11,13,15-trioctylpentacosane

9,17-dimethyl-11,13,15-trioctylpentacosane (PubChem CID 140909341) has the molecular formula C51H104 and a molecular weight of 717.39 g/mol. Its IUPAC name is 9,17-dimethyl-11,13,15-trioctylpentacosane.

Molecular Properties

Compound Name9,17-dimethyl-11,13,15-trioctylpentacosane
PubChem CID140909341
Molecular FormulaC51H104
Molecular Weight717.39 g/mol
Exact Mass716.81
IUPAC Name9,17-dimethyl-11,13,15-trioctylpentacosane
SMILESCCCCCCCCC(C)CC(CCCCCCCC)CC(CCCCCCCC)CC(CCCCCCCC)CC(C)CCCCCCCC
InChIInChI=1S/C51H104/c1-8-13-18-23-28-33-38-47(6)43-49(40-35-30-25-20-15-10-3)45-51(42-37-32-27-22-17-12-5)46-50(41-36-31-26-21-16-11-4)44-48(7)39-34-29-24-19-14-9-2/h47-51H,8-46H2,1-7H3
InChIKeyVIJHYYOUEMEXEP-UHFFFAOYSA-N
XLogP19.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds43
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.39
LogP ≤ 519.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 9,17-dimethyl-11,13,15-trioctylpentacosane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9-butyl-7-methylhexadecane
CID 90905022
6-methyl-8-propylhexadecane
CID 91357269
11-ethyl-9-methylhenicosane
CID 154589575
8-methyl-6-propyltetradecane
CID 90964105
6-methyl-8-propylpentadecane
CID 90954253
5-ethyl-7-methylhexadecane
CID 173452938
6,8-dimethylhexadecane
CID 91185725
13-methyl-24-tetradecyltritetracontane
CID 173071329
11,13-didecyltricosane
CID 91473894
9-heptyl-11-octylnonadecane
CID 91326024
(4R,6S)-4,6-dimethyldodecane
CID 162976966
2,4-dimethyltetradecane
CID 53423723

Frequently Asked Questions

What is the IUPAC name of 9,17-dimethyl-11,13,15-trioctylpentacosane?
The IUPAC name of 9,17-dimethyl-11,13,15-trioctylpentacosane (CID 140909341) is 9,17-dimethyl-11,13,15-trioctylpentacosane.
What is the SMILES notation for 9,17-dimethyl-11,13,15-trioctylpentacosane?
The canonical SMILES for 9,17-dimethyl-11,13,15-trioctylpentacosane is CCCCCCCCC(C)CC(CCCCCCCC)CC(CCCCCCCC)CC(CCCCCCCC)CC(C)CCCCCCCC.
What is the InChIKey of 9,17-dimethyl-11,13,15-trioctylpentacosane?
The InChIKey is VIJHYYOUEMEXEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H104/c1-8-13-18-23-28-33-38-47(6)43-49(40-35-30-25-20-15-10-3)45-51(42-37-32-27-22-17-12-5)46-50(41-36-31-26-21-16-11-4)44-48(7)39-34-29-24-19-14-9-2/h47-51H,8-46H2,1-7H3.
What are the key properties of 9,17-dimethyl-11,13,15-trioctylpentacosane?
9,17-dimethyl-11,13,15-trioctylpentacosane has a molecular weight of 717.39 g/mol, XLogP of 19.42, 43 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9,17-dimethyl-11,13,15-trioctylpentacosane is sourced from PubChem (CID 140909341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).