6-ethynyl-7-methyldodeca-4,8-diyne

C15H20 — CID 140995682

IUPAC6-ethynyl-7-methyldodeca-4,8-diyne
SMILESC#CC(C#CCCC)C(C)C#CCCC
InChIInChI=1S/C15H20/c1-5-8-10-12-14(4)15(7-3)13-11-9-6-2/h3,14-15H,5-6,8-9H2,1-2,4H3
InChIKeyJKSJSIZBYGNOKG-UHFFFAOYSA-N
MW200.32 g/mol
LogP3.48
Rot. Bonds3

About 6-ethynyl-7-methyldodeca-4,8-diyne

6-ethynyl-7-methyldodeca-4,8-diyne (PubChem CID 140995682) has the molecular formula C15H20 and a molecular weight of 200.32 g/mol. Its IUPAC name is 6-ethynyl-7-methyldodeca-4,8-diyne.

Molecular Properties

Compound Name6-ethynyl-7-methyldodeca-4,8-diyne
PubChem CID140995682
Molecular FormulaC15H20
Molecular Weight200.32 g/mol
Exact Mass200.16
IUPAC Name6-ethynyl-7-methyldodeca-4,8-diyne
SMILESC#CC(C#CCCC)C(C)C#CCCC
InChIInChI=1S/C15H20/c1-5-8-10-12-14(4)15(7-3)13-11-9-6-2/h3,14-15H,5-6,8-9H2,1-2,4H3
InChIKeyJKSJSIZBYGNOKG-UHFFFAOYSA-N
XLogP3.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.32
LogP ≤ 53.48
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

3,3,4-Trimethylpent-1-yne
CID 53803945
3,4-Dimethyl-1-pentyne
CID 529277
3,6-Dimethyl-4-octyne
CID 13485082
3-Heptyne, 2,6-dimethyl-
CID 519669
3-Heptyne, 2,2,6-trimethyl
CID 529286
4-Octyne, 2,7-dimethyl
CID 529294
(3R)-3,4-dimethylpent-1-yne
CID 57878207
2-Hexyne, 4,4,5-trimethyl-
CID 136780
3,4-Dimethylhexa-1,5-diyne
CID 12687479
2,3-Dimethylnon-4-yne
CID 13680396
2-Methylnon-4-yne
CID 13707967
3-Methylnon-4-yne
CID 13707968

Frequently Asked Questions

What is the IUPAC name of 6-ethynyl-7-methyldodeca-4,8-diyne?
The IUPAC name of 6-ethynyl-7-methyldodeca-4,8-diyne (CID 140995682) is 6-ethynyl-7-methyldodeca-4,8-diyne.
What is the SMILES notation for 6-ethynyl-7-methyldodeca-4,8-diyne?
The canonical SMILES for 6-ethynyl-7-methyldodeca-4,8-diyne is C#CC(C#CCCC)C(C)C#CCCC.
What is the InChIKey of 6-ethynyl-7-methyldodeca-4,8-diyne?
The InChIKey is JKSJSIZBYGNOKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20/c1-5-8-10-12-14(4)15(7-3)13-11-9-6-2/h3,14-15H,5-6,8-9H2,1-2,4H3.
What are the key properties of 6-ethynyl-7-methyldodeca-4,8-diyne?
6-ethynyl-7-methyldodeca-4,8-diyne has a molecular weight of 200.32 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethynyl-7-methyldodeca-4,8-diyne is sourced from PubChem (CID 140995682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).