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

C10H14O2 — CID 13156859

IUPAC3-methyl-3-prop-2-enylcyclohexane-1,2-dione
SMILESC=CCC1(C)CCCC(=O)C1=O
InChIInChI=1S/C10H14O2/c1-3-6-10(2)7-4-5-8(11)9(10)12/h3H,1,4-7H2,2H3
InChIKeyCBLUCLWRDXJGGL-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.89
Rot. Bonds2

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

3-methyl-3-prop-2-enylcyclohexane-1,2-dione (PubChem CID 13156859) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is 3-methyl-3-prop-2-enylcyclohexane-1,2-dione.

Molecular Properties

Compound Name3-methyl-3-prop-2-enylcyclohexane-1,2-dione
PubChem CID13156859
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name3-methyl-3-prop-2-enylcyclohexane-1,2-dione
SMILESC=CCC1(C)CCCC(=O)C1=O
InChIInChI=1S/C10H14O2/c1-3-6-10(2)7-4-5-8(11)9(10)12/h3H,1,4-7H2,2H3
InChIKeyCBLUCLWRDXJGGL-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': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-methyl-2-prop-2-enyl-3,4-dihydronaphthalen-1-one
CID 45096682
2,6-dimethyl-6-prop-2-enylcyclohexene-1-carbaldehyde
CID 121014603
3-methyl-3-prop-2-enyloxepan-2-one
CID 174899339
(7S)-7-methyl-7-prop-2-enylcyclohept-2-en-1-one
CID 130643883
3-ethenyl-4-methyl-4-prop-2-enylcyclohex-2-en-1-one
CID 14525737
3-methyl-3-prop-2-enylcyclopentan-1-one
CID 10034694
6-methyl-6-prop-2-enylcyclohex-2-en-1-one
CID 13024680
(4aS,8aS)-8a-methyl-4a-prop-2-enyl-2,3,4,5,7,8-hexahydronaphthalene-1,6-dione
CID 135020573
(3S)-1-benzoyl-3-methyl-3-prop-2-enylpiperidin-2-one
CID 53495094
(7R)-7-methyl-7-prop-2-enyloxepan-2-one
CID 146173300
2-(hydroxymethyl)-2-prop-2-enylcyclopentan-1-one
CID 45098397
(1S,5S)-3,5-dimethyl-3-prop-2-enylbicyclo[3.3.1]nonane-2,9-dione
CID 10867813

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-prop-2-enylcyclohexane-1,2-dione?
The IUPAC name of 3-methyl-3-prop-2-enylcyclohexane-1,2-dione (CID 13156859) is 3-methyl-3-prop-2-enylcyclohexane-1,2-dione.
What is the SMILES notation for 3-methyl-3-prop-2-enylcyclohexane-1,2-dione?
The canonical SMILES for 3-methyl-3-prop-2-enylcyclohexane-1,2-dione is C=CCC1(C)CCCC(=O)C1=O.
What is the InChIKey of 3-methyl-3-prop-2-enylcyclohexane-1,2-dione?
The InChIKey is CBLUCLWRDXJGGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2/c1-3-6-10(2)7-4-5-8(11)9(10)12/h3H,1,4-7H2,2H3.
What are the key properties of 3-methyl-3-prop-2-enylcyclohexane-1,2-dione?
3-methyl-3-prop-2-enylcyclohexane-1,2-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 3-methyl-3-prop-2-enylcyclohexane-1,2-dione is sourced from PubChem (CID 13156859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).