4-cyclohexa-1,3-dien-1-ylbut-3-yn-2-one

C10H10O — CID 156751560

IUPAC4-cyclohexa-1,3-dien-1-ylbut-3-yn-2-one
SMILESCC(=O)C#CC1=CC=CCC1
InChIInChI=1S/C10H10O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-3,5H,4,6H2,1H3
InChIKeyDYRMUERKOBVPOX-UHFFFAOYSA-N
MW146.19 g/mol
LogP1.86
Rot. Bonds

About 4-cyclohexa-1,3-dien-1-ylbut-3-yn-2-one

4-cyclohexa-1,3-dien-1-ylbut-3-yn-2-one (PubChem CID 156751560) has the molecular formula C10H10O and a molecular weight of 146.19 g/mol. Its IUPAC name is 4-cyclohexa-1,3-dien-1-ylbut-3-yn-2-one.

Molecular Properties

Compound Name4-cyclohexa-1,3-dien-1-ylbut-3-yn-2-one
PubChem CID156751560
Molecular FormulaC10H10O
Molecular Weight146.19 g/mol
Exact Mass146.07
IUPAC Name4-cyclohexa-1,3-dien-1-ylbut-3-yn-2-one
SMILESCC(=O)C#CC1=CC=CCC1
InChIInChI=1S/C10H10O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-3,5H,4,6H2,1H3
InChIKeyDYRMUERKOBVPOX-UHFFFAOYSA-N
XLogP1.86
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.19
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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 4-cyclohexa-1,3-dien-1-ylbut-3-yn-2-one?
The IUPAC name of 4-cyclohexa-1,3-dien-1-ylbut-3-yn-2-one (CID 156751560) is 4-cyclohexa-1,3-dien-1-ylbut-3-yn-2-one.
What is the SMILES notation for 4-cyclohexa-1,3-dien-1-ylbut-3-yn-2-one?
The canonical SMILES for 4-cyclohexa-1,3-dien-1-ylbut-3-yn-2-one is CC(=O)C#CC1=CC=CCC1.
What is the InChIKey of 4-cyclohexa-1,3-dien-1-ylbut-3-yn-2-one?
The InChIKey is DYRMUERKOBVPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-3,5H,4,6H2,1H3.
What are the key properties of 4-cyclohexa-1,3-dien-1-ylbut-3-yn-2-one?
4-cyclohexa-1,3-dien-1-ylbut-3-yn-2-one has a molecular weight of 146.19 g/mol, XLogP of 1.86, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexa-1,3-dien-1-ylbut-3-yn-2-one is sourced from PubChem (CID 156751560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).