5-methylidenehepta-1,3-diyne

C8H8 — CID 19908664

IUPAC5-methylidenehepta-1,3-diyne
SMILESC#CC#CC(=C)CC
InChIInChI=1S/C8H8/c1-4-6-7-8(3)5-2/h1H,3,5H2,2H3
InChIKeyMGGAYGKLWITSLO-UHFFFAOYSA-N
MW104.15 g/mol
LogP1.59
Rot. Bonds1

About 5-methylidenehepta-1,3-diyne

5-methylidenehepta-1,3-diyne (PubChem CID 19908664) has the molecular formula C8H8 and a molecular weight of 104.15 g/mol. Its IUPAC name is 5-methylidenehepta-1,3-diyne.

Molecular Properties

Compound Name5-methylidenehepta-1,3-diyne
PubChem CID19908664
Molecular FormulaC8H8
Molecular Weight104.15 g/mol
Exact Mass104.06
IUPAC Name5-methylidenehepta-1,3-diyne
SMILESC#CC#CC(=C)CC
InChIInChI=1S/C8H8/c1-4-6-7-8(3)5-2/h1H,3,5H2,2H3
InChIKeyMGGAYGKLWITSLO-UHFFFAOYSA-N
XLogP1.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500104.15
LogP ≤ 51.59
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-methylidenehepta-1,3-diyne?
The IUPAC name of 5-methylidenehepta-1,3-diyne (CID 19908664) is 5-methylidenehepta-1,3-diyne.
What is the SMILES notation for 5-methylidenehepta-1,3-diyne?
The canonical SMILES for 5-methylidenehepta-1,3-diyne is C#CC#CC(=C)CC.
What is the InChIKey of 5-methylidenehepta-1,3-diyne?
The InChIKey is MGGAYGKLWITSLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8/c1-4-6-7-8(3)5-2/h1H,3,5H2,2H3.
What are the key properties of 5-methylidenehepta-1,3-diyne?
5-methylidenehepta-1,3-diyne has a molecular weight of 104.15 g/mol, XLogP of 1.59, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylidenehepta-1,3-diyne is sourced from PubChem (CID 19908664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).