hepta-1,3-diyne

C7H8 — CID 11423559

IUPAChepta-1,3-diyne
SMILESC#CC#CCCC
InChIInChI=1S/C7H8/c1-3-5-7-6-4-2/h1H,4,6H2,2H3
InChIKeySVPXILQIPWCHSK-UHFFFAOYSA-N
MW92.14 g/mol
LogP1.42
Rot. Bonds1

About hepta-1,3-diyne

hepta-1,3-diyne (PubChem CID 11423559) has the molecular formula C7H8 and a molecular weight of 92.14 g/mol. Its IUPAC name is hepta-1,3-diyne.

Molecular Properties

Compound Namehepta-1,3-diyne
PubChem CID11423559
Molecular FormulaC7H8
Molecular Weight92.14 g/mol
Exact Mass92.06
IUPAC Namehepta-1,3-diyne
SMILESC#CC#CCCC
InChIInChI=1S/C7H8/c1-3-5-7-6-4-2/h1H,4,6H2,2H3
InChIKeySVPXILQIPWCHSK-UHFFFAOYSA-N
XLogP1.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50092.14
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze hepta-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 hepta-1,3-diyne?
The IUPAC name of hepta-1,3-diyne (CID 11423559) is hepta-1,3-diyne.
What is the SMILES notation for hepta-1,3-diyne?
The canonical SMILES for hepta-1,3-diyne is C#CC#CCCC.
What is the InChIKey of hepta-1,3-diyne?
The InChIKey is SVPXILQIPWCHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8/c1-3-5-7-6-4-2/h1H,4,6H2,2H3.
What are the key properties of hepta-1,3-diyne?
hepta-1,3-diyne has a molecular weight of 92.14 g/mol, XLogP of 1.42, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for hepta-1,3-diyne is sourced from PubChem (CID 11423559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).