4-prop-2-ynylcyclohexane-1,3-dione

C9H10O2 — CID 11480536

IUPAC4-prop-2-ynylcyclohexane-1,3-dione
SMILESC#CCC1CCC(=O)CC1=O
InChIInChI=1S/C9H10O2/c1-2-3-7-4-5-8(10)6-9(7)11/h1,7H,3-6H2
InChIKeyXHFJDFMODUDAJX-UHFFFAOYSA-N
MW150.18 g/mol
LogP0.95
Rot. Bonds1

About 4-prop-2-ynylcyclohexane-1,3-dione

4-prop-2-ynylcyclohexane-1,3-dione (PubChem CID 11480536) has the molecular formula C9H10O2 and a molecular weight of 150.18 g/mol. Its IUPAC name is 4-prop-2-ynylcyclohexane-1,3-dione.

Molecular Properties

Compound Name4-prop-2-ynylcyclohexane-1,3-dione
PubChem CID11480536
Molecular FormulaC9H10O2
Molecular Weight150.18 g/mol
Exact Mass150.07
IUPAC Name4-prop-2-ynylcyclohexane-1,3-dione
SMILESC#CCC1CCC(=O)CC1=O
InChIInChI=1S/C9H10O2/c1-2-3-7-4-5-8(10)6-9(7)11/h1,7H,3-6H2
InChIKeyXHFJDFMODUDAJX-UHFFFAOYSA-N
XLogP0.95
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.18
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-prop-2-ynylcyclohexane-1,3-dione?
The IUPAC name of 4-prop-2-ynylcyclohexane-1,3-dione (CID 11480536) is 4-prop-2-ynylcyclohexane-1,3-dione.
What is the SMILES notation for 4-prop-2-ynylcyclohexane-1,3-dione?
The canonical SMILES for 4-prop-2-ynylcyclohexane-1,3-dione is C#CCC1CCC(=O)CC1=O.
What is the InChIKey of 4-prop-2-ynylcyclohexane-1,3-dione?
The InChIKey is XHFJDFMODUDAJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2/c1-2-3-7-4-5-8(10)6-9(7)11/h1,7H,3-6H2.
What are the key properties of 4-prop-2-ynylcyclohexane-1,3-dione?
4-prop-2-ynylcyclohexane-1,3-dione has a molecular weight of 150.18 g/mol, XLogP of 0.95, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-prop-2-ynylcyclohexane-1,3-dione is sourced from PubChem (CID 11480536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).