hepta-1,6-dien-4-yn-3-one

C7H6O — CID 146167013

IUPAChepta-1,6-dien-4-yn-3-one
SMILESC=CC#CC(=O)C=C
InChIInChI=1S/C7H6O/c1-3-5-6-7(8)4-2/h3-4H,1-2H2
InChIKeyRQGHVHWCRMLOJO-UHFFFAOYSA-N
MW106.12 g/mol
LogP0.93
Rot. Bonds1

About hepta-1,6-dien-4-yn-3-one

hepta-1,6-dien-4-yn-3-one (PubChem CID 146167013) has the molecular formula C7H6O and a molecular weight of 106.12 g/mol. Its IUPAC name is hepta-1,6-dien-4-yn-3-one.

Molecular Properties

Compound Namehepta-1,6-dien-4-yn-3-one
PubChem CID146167013
Molecular FormulaC7H6O
Molecular Weight106.12 g/mol
Exact Mass106.04
IUPAC Namehepta-1,6-dien-4-yn-3-one
SMILESC=CC#CC(=O)C=C
InChIInChI=1S/C7H6O/c1-3-5-6-7(8)4-2/h3-4H,1-2H2
InChIKeyRQGHVHWCRMLOJO-UHFFFAOYSA-N
XLogP0.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500106.12
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', '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-4-yn-3-one?
The IUPAC name of hepta-1,6-dien-4-yn-3-one (CID 146167013) is hepta-1,6-dien-4-yn-3-one.
What is the SMILES notation for hepta-1,6-dien-4-yn-3-one?
The canonical SMILES for hepta-1,6-dien-4-yn-3-one is C=CC#CC(=O)C=C.
What is the InChIKey of hepta-1,6-dien-4-yn-3-one?
The InChIKey is RQGHVHWCRMLOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O/c1-3-5-6-7(8)4-2/h3-4H,1-2H2.
What are the key properties of hepta-1,6-dien-4-yn-3-one?
hepta-1,6-dien-4-yn-3-one has a molecular weight of 106.12 g/mol, XLogP of 0.93, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hepta-1,6-dien-4-yn-3-one is sourced from PubChem (CID 146167013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).