5-methylideneocta-1,3-diyne

C9H10 — CID 19908669

IUPAC5-methylideneocta-1,3-diyne
SMILESC#CC#CC(=C)CCC
InChIInChI=1S/C9H10/c1-4-6-8-9(3)7-5-2/h1H,3,5,7H2,2H3
InChIKeyJDIGJZQCBBFTGX-UHFFFAOYSA-N
MW118.18 g/mol
LogP1.98
Rot. Bonds2

About 5-methylideneocta-1,3-diyne

5-methylideneocta-1,3-diyne (PubChem CID 19908669) has the molecular formula C9H10 and a molecular weight of 118.18 g/mol. Its IUPAC name is 5-methylideneocta-1,3-diyne.

Molecular Properties

Compound Name5-methylideneocta-1,3-diyne
PubChem CID19908669
Molecular FormulaC9H10
Molecular Weight118.18 g/mol
Exact Mass118.08
IUPAC Name5-methylideneocta-1,3-diyne
SMILESC#CC#CC(=C)CCC
InChIInChI=1S/C9H10/c1-4-6-8-9(3)7-5-2/h1H,3,5,7H2,2H3
InChIKeyJDIGJZQCBBFTGX-UHFFFAOYSA-N
XLogP1.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.18
LogP ≤ 51.98
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 5-methylideneocta-1,3-diyne?
The IUPAC name of 5-methylideneocta-1,3-diyne (CID 19908669) is 5-methylideneocta-1,3-diyne.
What is the SMILES notation for 5-methylideneocta-1,3-diyne?
The canonical SMILES for 5-methylideneocta-1,3-diyne is C#CC#CC(=C)CCC.
What is the InChIKey of 5-methylideneocta-1,3-diyne?
The InChIKey is JDIGJZQCBBFTGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10/c1-4-6-8-9(3)7-5-2/h1H,3,5,7H2,2H3.
What are the key properties of 5-methylideneocta-1,3-diyne?
5-methylideneocta-1,3-diyne has a molecular weight of 118.18 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylideneocta-1,3-diyne is sourced from PubChem (CID 19908669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).