6-methylocta-1,2,3,4,5-pentaen-7-yne

C9H6 — CID 123635730

IUPAC6-methylocta-1,2,3,4,5-pentaen-7-yne
SMILESC#CC(C)=C=C=C=C=C
InChIInChI=1S/C9H6/c1-4-6-7-8-9(3)5-2/h2H,1H2,3H3
InChIKeyXASDSSWDGNYYGC-UHFFFAOYSA-N
MW114.15 g/mol
LogP1.82
Rot. Bonds

About 6-methylocta-1,2,3,4,5-pentaen-7-yne

6-methylocta-1,2,3,4,5-pentaen-7-yne (PubChem CID 123635730) has the molecular formula C9H6 and a molecular weight of 114.15 g/mol. Its IUPAC name is 6-methylocta-1,2,3,4,5-pentaen-7-yne.

Molecular Properties

Compound Name6-methylocta-1,2,3,4,5-pentaen-7-yne
PubChem CID123635730
Molecular FormulaC9H6
Molecular Weight114.15 g/mol
Exact Mass114.05
IUPAC Name6-methylocta-1,2,3,4,5-pentaen-7-yne
SMILESC#CC(C)=C=C=C=C=C
InChIInChI=1S/C9H6/c1-4-6-7-8-9(3)5-2/h2H,1H2,3H3
InChIKeyXASDSSWDGNYYGC-UHFFFAOYSA-N
XLogP1.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.15
LogP ≤ 51.82
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-methylocta-1,2,3,4,5-pentaen-7-yne?
The IUPAC name of 6-methylocta-1,2,3,4,5-pentaen-7-yne (CID 123635730) is 6-methylocta-1,2,3,4,5-pentaen-7-yne.
What is the SMILES notation for 6-methylocta-1,2,3,4,5-pentaen-7-yne?
The canonical SMILES for 6-methylocta-1,2,3,4,5-pentaen-7-yne is C#CC(C)=C=C=C=C=C.
What is the InChIKey of 6-methylocta-1,2,3,4,5-pentaen-7-yne?
The InChIKey is XASDSSWDGNYYGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6/c1-4-6-7-8-9(3)5-2/h2H,1H2,3H3.
What are the key properties of 6-methylocta-1,2,3,4,5-pentaen-7-yne?
6-methylocta-1,2,3,4,5-pentaen-7-yne has a molecular weight of 114.15 g/mol, XLogP of 1.82, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylocta-1,2,3,4,5-pentaen-7-yne is sourced from PubChem (CID 123635730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).