9-methylhexadec-5-yne

C17H32 — CID 22223866

IUPAC9-methylhexadec-5-yne
SMILESCCCCC#CCCC(C)CCCCCCC
InChIInChI=1S/C17H32/c1-4-6-8-10-12-14-16-17(3)15-13-11-9-7-5-2/h17H,4-9,11,13-16H2,1-3H3
InChIKeyCLQGIPMFOQTQIJ-UHFFFAOYSA-N
MW236.44 g/mol
LogP5.96
Rot. Bonds10

About 9-methylhexadec-5-yne

9-methylhexadec-5-yne (PubChem CID 22223866) has the molecular formula C17H32 and a molecular weight of 236.44 g/mol. Its IUPAC name is 9-methylhexadec-5-yne.

Molecular Properties

Compound Name9-methylhexadec-5-yne
PubChem CID22223866
Molecular FormulaC17H32
Molecular Weight236.44 g/mol
Exact Mass236.25
IUPAC Name9-methylhexadec-5-yne
SMILESCCCCC#CCCC(C)CCCCCCC
InChIInChI=1S/C17H32/c1-4-6-8-10-12-14-16-17(3)15-13-11-9-7-5-2/h17H,4-9,11,13-16H2,1-3H3
InChIKeyCLQGIPMFOQTQIJ-UHFFFAOYSA-N
XLogP5.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500236.44
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

9-methyltridec-5-yne
CID 22224124
18,21-dimethyloctacos-12-yne
CID 22224150
10-methylheptadec-3-yne
CID 22224077
8-methylheptadec-5-yne
CID 22224327
12-methylpentadec-6-yne
CID 142980159
8-methyltridec-5-yne
CID 173074728
6-methyloctacosane
CID 22223942
(7R)-7-methyltricosane
CID 162971691
6-methylheptacosane
CID 22223776
15-methylhexatriacontane
CID 86002594
10,16-dimethyldotriacontane
CID 91748795
15-methyldotriacontane
CID 54168480

Frequently Asked Questions

What is the IUPAC name of 9-methylhexadec-5-yne?
The IUPAC name of 9-methylhexadec-5-yne (CID 22223866) is 9-methylhexadec-5-yne.
What is the SMILES notation for 9-methylhexadec-5-yne?
The canonical SMILES for 9-methylhexadec-5-yne is CCCCC#CCCC(C)CCCCCCC.
What is the InChIKey of 9-methylhexadec-5-yne?
The InChIKey is CLQGIPMFOQTQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32/c1-4-6-8-10-12-14-16-17(3)15-13-11-9-7-5-2/h17H,4-9,11,13-16H2,1-3H3.
What are the key properties of 9-methylhexadec-5-yne?
9-methylhexadec-5-yne has a molecular weight of 236.44 g/mol, XLogP of 5.96, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methylhexadec-5-yne is sourced from PubChem (CID 22223866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).