hept-6-en-1,3-diyne

C7H6 — CID 19438455

IUPAChept-6-en-1,3-diyne
SMILESC#CC#CCC=C
InChIInChI=1S/C7H6/c1-3-5-7-6-4-2/h1,4H,2,6H2
InChIKeyXFEGAFDWMAGRPI-UHFFFAOYSA-N
MW90.12 g/mol
LogP1.20
Rot. Bonds1

About hept-6-en-1,3-diyne

hept-6-en-1,3-diyne (PubChem CID 19438455) has the molecular formula C7H6 and a molecular weight of 90.12 g/mol. Its IUPAC name is hept-6-en-1,3-diyne.

Molecular Properties

Compound Namehept-6-en-1,3-diyne
PubChem CID19438455
Molecular FormulaC7H6
Molecular Weight90.12 g/mol
Exact Mass90.05
IUPAC Namehept-6-en-1,3-diyne
SMILESC#CC#CCC=C
InChIInChI=1S/C7H6/c1-3-5-7-6-4-2/h1,4H,2,6H2
InChIKeyXFEGAFDWMAGRPI-UHFFFAOYSA-N
XLogP1.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50090.12
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze hept-6-en-1,3-diyne with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of hept-6-en-1,3-diyne?
The IUPAC name of hept-6-en-1,3-diyne (CID 19438455) is hept-6-en-1,3-diyne.
What is the SMILES notation for hept-6-en-1,3-diyne?
The canonical SMILES for hept-6-en-1,3-diyne is C#CC#CCC=C.
What is the InChIKey of hept-6-en-1,3-diyne?
The InChIKey is XFEGAFDWMAGRPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6/c1-3-5-7-6-4-2/h1,4H,2,6H2.
What are the key properties of hept-6-en-1,3-diyne?
hept-6-en-1,3-diyne has a molecular weight of 90.12 g/mol, XLogP of 1.20, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for hept-6-en-1,3-diyne is sourced from PubChem (CID 19438455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).