2-prop-2-enylcyclohexane-1,3-dione

C9H12O2 — CID 566005

IUPAC2-prop-2-enylcyclohexane-1,3-dione
SMILESC=CCC1C(=O)CCCC1=O
InChIInChI=1S/C9H12O2/c1-2-4-7-8(10)5-3-6-9(7)11/h2,7H,1,3-6H2
InChIKeyMRTQMTHMKFASNS-UHFFFAOYSA-N
MW152.19 g/mol
LogP1.50
Rot. Bonds2

About 2-prop-2-enylcyclohexane-1,3-dione

2-prop-2-enylcyclohexane-1,3-dione (PubChem CID 566005) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is 2-prop-2-enylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-prop-2-enylcyclohexane-1,3-dione
PubChem CID566005
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name2-prop-2-enylcyclohexane-1,3-dione
SMILESC=CCC1C(=O)CCCC1=O
InChIInChI=1S/C9H12O2/c1-2-4-7-8(10)5-3-6-9(7)11/h2,7H,1,3-6H2
InChIKeyMRTQMTHMKFASNS-UHFFFAOYSA-N
XLogP1.50
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.50
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-prop-2-enylcyclohexane-1,3-dione?
The IUPAC name of 2-prop-2-enylcyclohexane-1,3-dione (CID 566005) is 2-prop-2-enylcyclohexane-1,3-dione.
What is the SMILES notation for 2-prop-2-enylcyclohexane-1,3-dione?
The canonical SMILES for 2-prop-2-enylcyclohexane-1,3-dione is C=CCC1C(=O)CCCC1=O.
What is the InChIKey of 2-prop-2-enylcyclohexane-1,3-dione?
The InChIKey is MRTQMTHMKFASNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c1-2-4-7-8(10)5-3-6-9(7)11/h2,7H,1,3-6H2.
What are the key properties of 2-prop-2-enylcyclohexane-1,3-dione?
2-prop-2-enylcyclohexane-1,3-dione has a molecular weight of 152.19 g/mol, XLogP of 1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enylcyclohexane-1,3-dione is sourced from PubChem (CID 566005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).