9-butyl-7-methylhexadecane

C21H44 — CID 90905022

IUPAC9-butyl-7-methylhexadecane
SMILESCCCCCCCC(CCCC)CC(C)CCCCCC
InChIInChI=1S/C21H44/c1-5-8-11-13-15-18-21(17-10-7-3)19-20(4)16-14-12-9-6-2/h20-21H,5-19H2,1-4H3
InChIKeySVIPRUXBNSYDAU-UHFFFAOYSA-N
MW296.58 g/mol
LogP8.15
Rot. Bonds16

About 9-butyl-7-methylhexadecane

9-butyl-7-methylhexadecane (PubChem CID 90905022) has the molecular formula C21H44 and a molecular weight of 296.58 g/mol. Its IUPAC name is 9-butyl-7-methylhexadecane.

Molecular Properties

Compound Name9-butyl-7-methylhexadecane
PubChem CID90905022
Molecular FormulaC21H44
Molecular Weight296.58 g/mol
Exact Mass296.34
IUPAC Name9-butyl-7-methylhexadecane
SMILESCCCCCCCC(CCCC)CC(C)CCCCCC
InChIInChI=1S/C21H44/c1-5-8-11-13-15-18-21(17-10-7-3)19-20(4)16-14-12-9-6-2/h20-21H,5-19H2,1-4H3
InChIKeySVIPRUXBNSYDAU-UHFFFAOYSA-N
XLogP8.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds16
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.58
LogP ≤ 58.15
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

6-methyl-8-propylhexadecane
CID 91357269
8-methyl-6-propyltetradecane
CID 90964105
6-methyl-8-propylpentadecane
CID 90954253
5-ethyl-7-methylhexadecane
CID 173452938
9,17-dimethyl-11,13,15-trioctylpentacosane
CID 140909341
5-butyl-3-methyldodecane
CID 91590933
11-ethyl-9-methylhenicosane
CID 154589575
5,15,17-trimethylpentatriacontane
CID 172565406
8-butyl-10-pentylheptadecane
CID 91542009
5,9-dibutyl-7-methyltridecane
CID 20810653
5,7-dibutyltridecane
CID 14297331
6,8-dimethylhexadecane
CID 91185725

Frequently Asked Questions

What is the IUPAC name of 9-butyl-7-methylhexadecane?
The IUPAC name of 9-butyl-7-methylhexadecane (CID 90905022) is 9-butyl-7-methylhexadecane.
What is the SMILES notation for 9-butyl-7-methylhexadecane?
The canonical SMILES for 9-butyl-7-methylhexadecane is CCCCCCCC(CCCC)CC(C)CCCCCC.
What is the InChIKey of 9-butyl-7-methylhexadecane?
The InChIKey is SVIPRUXBNSYDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44/c1-5-8-11-13-15-18-21(17-10-7-3)19-20(4)16-14-12-9-6-2/h20-21H,5-19H2,1-4H3.
What are the key properties of 9-butyl-7-methylhexadecane?
9-butyl-7-methylhexadecane has a molecular weight of 296.58 g/mol, XLogP of 8.15, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-butyl-7-methylhexadecane is sourced from PubChem (CID 90905022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).