8-butyl-2-methyldodec-4-yne

C17H32 — CID 169321420

IUPAC8-butyl-2-methyldodec-4-yne
SMILESCCCCC(CCC#CCC(C)C)CCCC
InChIInChI=1S/C17H32/c1-5-7-13-17(14-8-6-2)15-11-9-10-12-16(3)4/h16-17H,5-8,11-15H2,1-4H3
InChIKeySSRZNGIUTHPQBU-UHFFFAOYSA-N
MW236.44 g/mol
LogP5.81
Rot. Bonds9

About 8-butyl-2-methyldodec-4-yne

8-butyl-2-methyldodec-4-yne (PubChem CID 169321420) has the molecular formula C17H32 and a molecular weight of 236.44 g/mol. Its IUPAC name is 8-butyl-2-methyldodec-4-yne.

Molecular Properties

Compound Name8-butyl-2-methyldodec-4-yne
PubChem CID169321420
Molecular FormulaC17H32
Molecular Weight236.44 g/mol
Exact Mass236.25
IUPAC Name8-butyl-2-methyldodec-4-yne
SMILESCCCCC(CCC#CCC(C)C)CCCC
InChIInChI=1S/C17H32/c1-5-7-13-17(14-8-6-2)15-11-9-10-12-16(3)4/h16-17H,5-8,11-15H2,1-4H3
InChIKeySSRZNGIUTHPQBU-UHFFFAOYSA-N
XLogP5.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500236.44
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

9-methyltridec-5-yne
CID 22224124
6-hept-2-ynyltrideca-2,8-diynoic acid
CID 132537408
8-methyltridec-5-yne
CID 173074728
8-methylheptadec-5-yne
CID 22224327
(5R)-2-methyl-5-propylnonane
CID 162842430
undec-5-yn-2-ol
CID 86254301
11-propylicos-5-yne
CID 22224119
ethane;2-methyl-5-propylnonane
CID 171073854
9-methylhexadec-5-yne
CID 22223866
4,11-dimethyltetradec-6-yne
CID 134995149
6-butylhenicosane
CID 91802566
methane;4-propyloctane
CID 160687994

Frequently Asked Questions

What is the IUPAC name of 8-butyl-2-methyldodec-4-yne?
The IUPAC name of 8-butyl-2-methyldodec-4-yne (CID 169321420) is 8-butyl-2-methyldodec-4-yne.
What is the SMILES notation for 8-butyl-2-methyldodec-4-yne?
The canonical SMILES for 8-butyl-2-methyldodec-4-yne is CCCCC(CCC#CCC(C)C)CCCC.
What is the InChIKey of 8-butyl-2-methyldodec-4-yne?
The InChIKey is SSRZNGIUTHPQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32/c1-5-7-13-17(14-8-6-2)15-11-9-10-12-16(3)4/h16-17H,5-8,11-15H2,1-4H3.
What are the key properties of 8-butyl-2-methyldodec-4-yne?
8-butyl-2-methyldodec-4-yne has a molecular weight of 236.44 g/mol, XLogP of 5.81, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 8-butyl-2-methyldodec-4-yne is sourced from PubChem (CID 169321420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).