2,2-bis(3-methylbut-2-enyl)cyclohexane-1,3-dione

C16H24O2 — CID 15618510

IUPAC2,2-bis(3-methylbut-2-enyl)cyclohexane-1,3-dione
SMILESCC(C)=CCC1(CC=C(C)C)C(=O)CCCC1=O
InChIInChI=1S/C16H24O2/c1-12(2)8-10-16(11-9-13(3)4)14(17)6-5-7-15(16)18/h8-9H,5-7,10-11H2,1-4H3
InChIKeyRLPQFQDVFIHFND-UHFFFAOYSA-N
MW248.37 g/mol
LogP4.01
Rot. Bonds4

About 2,2-bis(3-methylbut-2-enyl)cyclohexane-1,3-dione

2,2-bis(3-methylbut-2-enyl)cyclohexane-1,3-dione (PubChem CID 15618510) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is 2,2-bis(3-methylbut-2-enyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name2,2-bis(3-methylbut-2-enyl)cyclohexane-1,3-dione
PubChem CID15618510
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name2,2-bis(3-methylbut-2-enyl)cyclohexane-1,3-dione
SMILESCC(C)=CCC1(CC=C(C)C)C(=O)CCCC1=O
InChIInChI=1S/C16H24O2/c1-12(2)8-10-16(11-9-13(3)4)14(17)6-5-7-15(16)18/h8-9H,5-7,10-11H2,1-4H3
InChIKeyRLPQFQDVFIHFND-UHFFFAOYSA-N
XLogP4.01
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 54.01
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

Dihydro-alpha-ionone
CID 35821
Cohulupone
CID 550598
1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-3-pentanone
CID 109420
1-[1,6-Dimethyl-4-(4-methyl-3-penten-1-yl)-3-cyclohexen-1-yl]ethanone
CID 93686
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
Ethanone, 1-(1,6-dimethyl-3-(4-methyl-3-penten-1-yl)-3-cyclohexen-1-yl)-
CID 108241
3-Oxo-beta-damascone
CID 15624536
(+)-Wieland-Miescher ketone
CID 736069
2-Pentanone, 4-(2,6,6-trimethyl-2-cyclohexenyl)
CID 579168
1,3-Hexanedione, 5-methyl-1-(3-methyl-3-cyclohexen-1-yl)-
CID 166364

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(3-methylbut-2-enyl)cyclohexane-1,3-dione?
The IUPAC name of 2,2-bis(3-methylbut-2-enyl)cyclohexane-1,3-dione (CID 15618510) is 2,2-bis(3-methylbut-2-enyl)cyclohexane-1,3-dione.
What is the SMILES notation for 2,2-bis(3-methylbut-2-enyl)cyclohexane-1,3-dione?
The canonical SMILES for 2,2-bis(3-methylbut-2-enyl)cyclohexane-1,3-dione is CC(C)=CCC1(CC=C(C)C)C(=O)CCCC1=O.
What is the InChIKey of 2,2-bis(3-methylbut-2-enyl)cyclohexane-1,3-dione?
The InChIKey is RLPQFQDVFIHFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2/c1-12(2)8-10-16(11-9-13(3)4)14(17)6-5-7-15(16)18/h8-9H,5-7,10-11H2,1-4H3.
What are the key properties of 2,2-bis(3-methylbut-2-enyl)cyclohexane-1,3-dione?
2,2-bis(3-methylbut-2-enyl)cyclohexane-1,3-dione has a molecular weight of 248.37 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(3-methylbut-2-enyl)cyclohexane-1,3-dione is sourced from PubChem (CID 15618510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).