2-methyl-2-(4-methylpent-3-enyl)cyclohexane-1,3-dione

C13H20O2 — CID 14705361

IUPAC2-methyl-2-(4-methylpent-3-enyl)cyclohexane-1,3-dione
SMILESCC(C)=CCCC1(C)C(=O)CCCC1=O
InChIInChI=1S/C13H20O2/c1-10(2)6-5-9-13(3)11(14)7-4-8-12(13)15/h6H,4-5,7-9H2,1-3H3
InChIKeyYUFMEHMLGXGERQ-UHFFFAOYSA-N
MW208.30 g/mol
LogP3.06
Rot. Bonds3

About 2-methyl-2-(4-methylpent-3-enyl)cyclohexane-1,3-dione

2-methyl-2-(4-methylpent-3-enyl)cyclohexane-1,3-dione (PubChem CID 14705361) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 2-methyl-2-(4-methylpent-3-enyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-methyl-2-(4-methylpent-3-enyl)cyclohexane-1,3-dione
PubChem CID14705361
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name2-methyl-2-(4-methylpent-3-enyl)cyclohexane-1,3-dione
SMILESCC(C)=CCCC1(C)C(=O)CCCC1=O
InChIInChI=1S/C13H20O2/c1-10(2)6-5-9-13(3)11(14)7-4-8-12(13)15/h6H,4-5,7-9H2,1-3H3
InChIKeyYUFMEHMLGXGERQ-UHFFFAOYSA-N
XLogP3.06
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.06
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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Related Compounds

Dihydrodehydro-beta-ionone
CID 577126
Dihydro-alpha-ionone
CID 35821
3-(3-Butenyl)-2,4,4-trimethylcyclohex-2-en-1-one
CID 105426
1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-3-pentanone
CID 109420
1-(2,4-Dimethyl-3-cyclohexenyl)-2,2-dimethylpropan-1-one
CID 112185
Spiro[5.5]undec-8-en-1-one, 2,2,7,9-tetramethyl-
CID 10398572
1-[1,6-Dimethyl-4-(4-methyl-3-penten-1-yl)-3-cyclohexen-1-yl]ethanone
CID 93686
1-(2,6,6-Trimethyl-1-cyclohexen-1-yl)butane-1,3-dione
CID 596923
4-((1R)-2,6,6-Trimethyl-2-cyclohexen-1-yl)-2-butanone
CID 12858404
(11R)-2,2,4,4-tetramethyl-9-(4-methylpent-3-enyl)-11-propan-2-ylspiro[5.5]undec-8-ene-1,3,5-trione
CID 101894895
(+-)-Wieland-Miescher ketone
CID 89262
2(3H)-Naphthalenone, 4,4a,5,6,7,8-hexahydro-4a-methyl-
CID 136654

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(4-methylpent-3-enyl)cyclohexane-1,3-dione?
The IUPAC name of 2-methyl-2-(4-methylpent-3-enyl)cyclohexane-1,3-dione (CID 14705361) is 2-methyl-2-(4-methylpent-3-enyl)cyclohexane-1,3-dione.
What is the SMILES notation for 2-methyl-2-(4-methylpent-3-enyl)cyclohexane-1,3-dione?
The canonical SMILES for 2-methyl-2-(4-methylpent-3-enyl)cyclohexane-1,3-dione is CC(C)=CCCC1(C)C(=O)CCCC1=O.
What is the InChIKey of 2-methyl-2-(4-methylpent-3-enyl)cyclohexane-1,3-dione?
The InChIKey is YUFMEHMLGXGERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-10(2)6-5-9-13(3)11(14)7-4-8-12(13)15/h6H,4-5,7-9H2,1-3H3.
What are the key properties of 2-methyl-2-(4-methylpent-3-enyl)cyclohexane-1,3-dione?
2-methyl-2-(4-methylpent-3-enyl)cyclohexane-1,3-dione has a molecular weight of 208.30 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(4-methylpent-3-enyl)cyclohexane-1,3-dione is sourced from PubChem (CID 14705361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).