hepta-1,6-dien-3-yne

C7H8 — CID 561780

IUPAChepta-1,6-dien-3-yne
SMILESC=CC#CCC=C
InChIInChI=1S/C7H8/c1-3-5-7-6-4-2/h3-4H,1-2,5H2
InChIKeyPNMYNXREEKCUGV-UHFFFAOYSA-N
MW92.14 g/mol
LogP1.75
Rot. Bonds1

About hepta-1,6-dien-3-yne

hepta-1,6-dien-3-yne (PubChem CID 561780) has the molecular formula C7H8 and a molecular weight of 92.14 g/mol. Its IUPAC name is hepta-1,6-dien-3-yne.

Molecular Properties

Compound Namehepta-1,6-dien-3-yne
PubChem CID561780
Molecular FormulaC7H8
Molecular Weight92.14 g/mol
Exact Mass92.06
IUPAC Namehepta-1,6-dien-3-yne
SMILESC=CC#CCC=C
InChIInChI=1S/C7H8/c1-3-5-7-6-4-2/h3-4H,1-2,5H2
InChIKeyPNMYNXREEKCUGV-UHFFFAOYSA-N
XLogP1.75
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 ≤ 51.75
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'}

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Frequently Asked Questions

What is the IUPAC name of hepta-1,6-dien-3-yne?
The IUPAC name of hepta-1,6-dien-3-yne (CID 561780) is hepta-1,6-dien-3-yne.
What is the SMILES notation for hepta-1,6-dien-3-yne?
The canonical SMILES for hepta-1,6-dien-3-yne is C=CC#CCC=C.
What is the InChIKey of hepta-1,6-dien-3-yne?
The InChIKey is PNMYNXREEKCUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8/c1-3-5-7-6-4-2/h3-4H,1-2,5H2.
What are the key properties of hepta-1,6-dien-3-yne?
hepta-1,6-dien-3-yne has a molecular weight of 92.14 g/mol, XLogP of 1.75, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for hepta-1,6-dien-3-yne is sourced from PubChem (CID 561780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).