6-methylhepta-1,3-diyne

C8H10 — CID 19908673

IUPAC6-methylhepta-1,3-diyne
SMILESC#CC#CCC(C)C
InChIInChI=1S/C8H10/c1-4-5-6-7-8(2)3/h1,8H,7H2,2-3H3
InChIKeyYSSYTDXLWRBMML-UHFFFAOYSA-N
MW106.17 g/mol
LogP1.67
Rot. Bonds1

About 6-methylhepta-1,3-diyne

6-methylhepta-1,3-diyne (PubChem CID 19908673) has the molecular formula C8H10 and a molecular weight of 106.17 g/mol. Its IUPAC name is 6-methylhepta-1,3-diyne.

Molecular Properties

Compound Name6-methylhepta-1,3-diyne
PubChem CID19908673
Molecular FormulaC8H10
Molecular Weight106.17 g/mol
Exact Mass106.08
IUPAC Name6-methylhepta-1,3-diyne
SMILESC#CC#CCC(C)C
InChIInChI=1S/C8H10/c1-4-5-6-7-8(2)3/h1,8H,7H2,2-3H3
InChIKeyYSSYTDXLWRBMML-UHFFFAOYSA-N
XLogP1.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500106.17
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methylhepta-1,3-diyne?
The IUPAC name of 6-methylhepta-1,3-diyne (CID 19908673) is 6-methylhepta-1,3-diyne.
What is the SMILES notation for 6-methylhepta-1,3-diyne?
The canonical SMILES for 6-methylhepta-1,3-diyne is C#CC#CCC(C)C.
What is the InChIKey of 6-methylhepta-1,3-diyne?
The InChIKey is YSSYTDXLWRBMML-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10/c1-4-5-6-7-8(2)3/h1,8H,7H2,2-3H3.
What are the key properties of 6-methylhepta-1,3-diyne?
6-methylhepta-1,3-diyne has a molecular weight of 106.17 g/mol, XLogP of 1.67, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylhepta-1,3-diyne is sourced from PubChem (CID 19908673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).