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

C10H14O2 — CID 11789577

IUPAC2-methyl-2-prop-2-enylcyclohexane-1,3-dione
SMILESC=CCC1(C)C(=O)CCCC1=O
InChIInChI=1S/C10H14O2/c1-3-7-10(2)8(11)5-4-6-9(10)12/h3H,1,4-7H2,2H3
InChIKeyBZJZEMLSZUMFAS-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.89
Rot. Bonds2

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

2-methyl-2-prop-2-enylcyclohexane-1,3-dione (PubChem CID 11789577) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is 2-methyl-2-prop-2-enylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-methyl-2-prop-2-enylcyclohexane-1,3-dione
PubChem CID11789577
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name2-methyl-2-prop-2-enylcyclohexane-1,3-dione
SMILESC=CCC1(C)C(=O)CCCC1=O
InChIInChI=1S/C10H14O2/c1-3-7-10(2)8(11)5-4-6-9(10)12/h3H,1,4-7H2,2H3
InChIKeyBZJZEMLSZUMFAS-UHFFFAOYSA-N
XLogP1.89
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-prop-2-enylcyclohexane-1,3-dione?
The IUPAC name of 2-methyl-2-prop-2-enylcyclohexane-1,3-dione (CID 11789577) is 2-methyl-2-prop-2-enylcyclohexane-1,3-dione.
What is the SMILES notation for 2-methyl-2-prop-2-enylcyclohexane-1,3-dione?
The canonical SMILES for 2-methyl-2-prop-2-enylcyclohexane-1,3-dione is C=CCC1(C)C(=O)CCCC1=O.
What is the InChIKey of 2-methyl-2-prop-2-enylcyclohexane-1,3-dione?
The InChIKey is BZJZEMLSZUMFAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2/c1-3-7-10(2)8(11)5-4-6-9(10)12/h3H,1,4-7H2,2H3.
What are the key properties of 2-methyl-2-prop-2-enylcyclohexane-1,3-dione?
2-methyl-2-prop-2-enylcyclohexane-1,3-dione has a molecular weight of 166.22 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-prop-2-enylcyclohexane-1,3-dione is sourced from PubChem (CID 11789577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).