hepta-1,3-dien-6-yne

C7H8 — CID 86018330

IUPAChepta-1,3-dien-6-yne
SMILESC#CCC=CC=C
InChIInChI=1S/C7H8/c1-3-5-7-6-4-2/h1,4,6-7H,2,5H2
InChIKeyBEDIDJHNVRIGLU-UHFFFAOYSA-N
MW92.14 g/mol
LogP1.75
Rot. Bonds2

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

hepta-1,3-dien-6-yne (PubChem CID 86018330) has the molecular formula C7H8 and a molecular weight of 92.14 g/mol. Its IUPAC name is hepta-1,3-dien-6-yne.

Molecular Properties

Compound Namehepta-1,3-dien-6-yne
PubChem CID86018330
Molecular FormulaC7H8
Molecular Weight92.14 g/mol
Exact Mass92.06
IUPAC Namehepta-1,3-dien-6-yne
SMILESC#CCC=CC=C
InChIInChI=1S/C7H8/c1-3-5-7-6-4-2/h1,4,6-7H,2,5H2
InChIKeyBEDIDJHNVRIGLU-UHFFFAOYSA-N
XLogP1.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
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': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hepta-1,3-dien-6-yne?
The IUPAC name of hepta-1,3-dien-6-yne (CID 86018330) is hepta-1,3-dien-6-yne.
What is the SMILES notation for hepta-1,3-dien-6-yne?
The canonical SMILES for hepta-1,3-dien-6-yne is C#CCC=CC=C.
What is the InChIKey of hepta-1,3-dien-6-yne?
The InChIKey is BEDIDJHNVRIGLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8/c1-3-5-7-6-4-2/h1,4,6-7H,2,5H2.
What are the key properties of hepta-1,3-dien-6-yne?
hepta-1,3-dien-6-yne has a molecular weight of 92.14 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for hepta-1,3-dien-6-yne is sourced from PubChem (CID 86018330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).