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

C12H14O2 — CID 101410291

IUPAC2-prop-2-enyl-2-prop-2-ynylcyclohexane-1,3-dione
SMILESC#CCC1(CC=C)C(=O)CCCC1=O
InChIInChI=1S/C12H14O2/c1-3-8-12(9-4-2)10(13)6-5-7-11(12)14/h1,4H,2,5-9H2
InChIKeyISYCNZUEFPIBQS-UHFFFAOYSA-N
MW190.24 g/mol
LogP1.89
Rot. Bonds3

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

2-prop-2-enyl-2-prop-2-ynylcyclohexane-1,3-dione (PubChem CID 101410291) has the molecular formula C12H14O2 and a molecular weight of 190.24 g/mol. Its IUPAC name is 2-prop-2-enyl-2-prop-2-ynylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-prop-2-enyl-2-prop-2-ynylcyclohexane-1,3-dione
PubChem CID101410291
Molecular FormulaC12H14O2
Molecular Weight190.24 g/mol
Exact Mass190.10
IUPAC Name2-prop-2-enyl-2-prop-2-ynylcyclohexane-1,3-dione
SMILESC#CCC1(CC=C)C(=O)CCCC1=O
InChIInChI=1S/C12H14O2/c1-3-8-12(9-4-2)10(13)6-5-7-11(12)14/h1,4H,2,5-9H2
InChIKeyISYCNZUEFPIBQS-UHFFFAOYSA-N
XLogP1.89
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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 2-prop-2-enyl-2-prop-2-ynylcyclohexane-1,3-dione?
The IUPAC name of 2-prop-2-enyl-2-prop-2-ynylcyclohexane-1,3-dione (CID 101410291) is 2-prop-2-enyl-2-prop-2-ynylcyclohexane-1,3-dione.
What is the SMILES notation for 2-prop-2-enyl-2-prop-2-ynylcyclohexane-1,3-dione?
The canonical SMILES for 2-prop-2-enyl-2-prop-2-ynylcyclohexane-1,3-dione is C#CCC1(CC=C)C(=O)CCCC1=O.
What is the InChIKey of 2-prop-2-enyl-2-prop-2-ynylcyclohexane-1,3-dione?
The InChIKey is ISYCNZUEFPIBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2/c1-3-8-12(9-4-2)10(13)6-5-7-11(12)14/h1,4H,2,5-9H2.
What are the key properties of 2-prop-2-enyl-2-prop-2-ynylcyclohexane-1,3-dione?
2-prop-2-enyl-2-prop-2-ynylcyclohexane-1,3-dione has a molecular weight of 190.24 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enyl-2-prop-2-ynylcyclohexane-1,3-dione is sourced from PubChem (CID 101410291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).