5-butyl-3-methyldodecane

C17H36 — CID 91590933

IUPAC5-butyl-3-methyldodecane
SMILESCCCCCCCC(CCCC)CC(C)CC
InChIInChI=1S/C17H36/c1-5-8-10-11-12-14-17(13-9-6-2)15-16(4)7-3/h16-17H,5-15H2,1-4H3
InChIKeyNBHJNFJNGQCRPZ-UHFFFAOYSA-N
MW240.47 g/mol
LogP6.59
Rot. Bonds12

About 5-butyl-3-methyldodecane

5-butyl-3-methyldodecane (PubChem CID 91590933) has the molecular formula C17H36 and a molecular weight of 240.47 g/mol. Its IUPAC name is 5-butyl-3-methyldodecane.

Molecular Properties

Compound Name5-butyl-3-methyldodecane
PubChem CID91590933
Molecular FormulaC17H36
Molecular Weight240.47 g/mol
Exact Mass240.28
IUPAC Name5-butyl-3-methyldodecane
SMILESCCCCCCCC(CCCC)CC(C)CC
InChIInChI=1S/C17H36/c1-5-8-10-11-12-14-17(13-9-6-2)15-16(4)7-3/h16-17H,5-15H2,1-4H3
InChIKeyNBHJNFJNGQCRPZ-UHFFFAOYSA-N
XLogP6.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500240.47
LogP ≤ 56.59
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

9-butyl-7-methylhexadecane
CID 90905022
5-ethyl-7-methylhexadecane
CID 173452938
8-butyl-10-pentylheptadecane
CID 91542009
5,9-dibutyl-7-methyltridecane
CID 20810653
5,7-dibutyltridecane
CID 14297331
8-methyl-6-propyltetradecane
CID 90964105
6-methyl-8-propylhexadecane
CID 91357269
11-ethyl-9-methylhenicosane
CID 154589575
6-methyl-8-propylpentadecane
CID 90954253
7-ethylpentadecane;5-ethylundecane;3-methylundecane;nonane;tridecane;undecane
CID 161368370
3,5-dimethylpentacosane
CID 86177199
15-butyl-3,6-dimethylhexacosane
CID 153276660

Frequently Asked Questions

What is the IUPAC name of 5-butyl-3-methyldodecane?
The IUPAC name of 5-butyl-3-methyldodecane (CID 91590933) is 5-butyl-3-methyldodecane.
What is the SMILES notation for 5-butyl-3-methyldodecane?
The canonical SMILES for 5-butyl-3-methyldodecane is CCCCCCCC(CCCC)CC(C)CC.
What is the InChIKey of 5-butyl-3-methyldodecane?
The InChIKey is NBHJNFJNGQCRPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36/c1-5-8-10-11-12-14-17(13-9-6-2)15-16(4)7-3/h16-17H,5-15H2,1-4H3.
What are the key properties of 5-butyl-3-methyldodecane?
5-butyl-3-methyldodecane has a molecular weight of 240.47 g/mol, XLogP of 6.59, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-3-methyldodecane is sourced from PubChem (CID 91590933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).