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

C16H24O3 — CID 102296144

IUPAC2-(4-methylpent-3-enyl)-2-(3-oxobutyl)cyclohexane-1,3-dione
SMILESCC(=O)CCC1(CCC=C(C)C)C(=O)CCCC1=O
InChIInChI=1S/C16H24O3/c1-12(2)6-5-10-16(11-9-13(3)17)14(18)7-4-8-15(16)19/h6H,4-5,7-11H2,1-3H3
InChIKeyFUMFGGUQHJFPQN-UHFFFAOYSA-N
MW264.36 g/mol
LogP3.41
Rot. Bonds6

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

2-(4-methylpent-3-enyl)-2-(3-oxobutyl)cyclohexane-1,3-dione (PubChem CID 102296144) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is 2-(4-methylpent-3-enyl)-2-(3-oxobutyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-(4-methylpent-3-enyl)-2-(3-oxobutyl)cyclohexane-1,3-dione
PubChem CID102296144
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Name2-(4-methylpent-3-enyl)-2-(3-oxobutyl)cyclohexane-1,3-dione
SMILESCC(=O)CCC1(CCC=C(C)C)C(=O)CCCC1=O
InChIInChI=1S/C16H24O3/c1-12(2)6-5-10-16(11-9-13(3)17)14(18)7-4-8-15(16)19/h6H,4-5,7-11H2,1-3H3
InChIKeyFUMFGGUQHJFPQN-UHFFFAOYSA-N
XLogP3.41
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(4-methylpent-3-enyl)-2-(3-oxobutyl)cyclohexane-1,3-dione?
The IUPAC name of 2-(4-methylpent-3-enyl)-2-(3-oxobutyl)cyclohexane-1,3-dione (CID 102296144) is 2-(4-methylpent-3-enyl)-2-(3-oxobutyl)cyclohexane-1,3-dione.
What is the SMILES notation for 2-(4-methylpent-3-enyl)-2-(3-oxobutyl)cyclohexane-1,3-dione?
The canonical SMILES for 2-(4-methylpent-3-enyl)-2-(3-oxobutyl)cyclohexane-1,3-dione is CC(=O)CCC1(CCC=C(C)C)C(=O)CCCC1=O.
What is the InChIKey of 2-(4-methylpent-3-enyl)-2-(3-oxobutyl)cyclohexane-1,3-dione?
The InChIKey is FUMFGGUQHJFPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O3/c1-12(2)6-5-10-16(11-9-13(3)17)14(18)7-4-8-15(16)19/h6H,4-5,7-11H2,1-3H3.
What are the key properties of 2-(4-methylpent-3-enyl)-2-(3-oxobutyl)cyclohexane-1,3-dione?
2-(4-methylpent-3-enyl)-2-(3-oxobutyl)cyclohexane-1,3-dione has a molecular weight of 264.36 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpent-3-enyl)-2-(3-oxobutyl)cyclohexane-1,3-dione is sourced from PubChem (CID 102296144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).