2-ethyl-4-(1-hydroxy-2-methylbutyl)-5-methyl-6-(3-methylbut-2-enyl)cyclohexane-1,3-dione

C19H32O3 — CID 90762076

IUPAC2-ethyl-4-(1-hydroxy-2-methylbutyl)-5-methyl-6-(3-methylbut-2-enyl)cyclohexane-1,3-dione
SMILESCCC1C(=O)C(CC=C(C)C)C(C)C(C(O)C(C)CC)C1=O
InChIInChI=1S/C19H32O3/c1-7-12(5)17(20)16-13(6)15(10-9-11(3)4)18(21)14(8-2)19(16)22/h9,12-17,20H,7-8,10H2,1-6H3
InChIKeyMULGAEIIVSUSNX-UHFFFAOYSA-N
MW308.46 g/mol
LogP3.80
Rot. Bonds6

About 2-ethyl-4-(1-hydroxy-2-methylbutyl)-5-methyl-6-(3-methylbut-2-enyl)cyclohexane-1,3-dione

2-ethyl-4-(1-hydroxy-2-methylbutyl)-5-methyl-6-(3-methylbut-2-enyl)cyclohexane-1,3-dione (PubChem CID 90762076) has the molecular formula C19H32O3 and a molecular weight of 308.46 g/mol. Its IUPAC name is 2-ethyl-4-(1-hydroxy-2-methylbutyl)-5-methyl-6-(3-methylbut-2-enyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-ethyl-4-(1-hydroxy-2-methylbutyl)-5-methyl-6-(3-methylbut-2-enyl)cyclohexane-1,3-dione
PubChem CID90762076
Molecular FormulaC19H32O3
Molecular Weight308.46 g/mol
Exact Mass308.24
IUPAC Name2-ethyl-4-(1-hydroxy-2-methylbutyl)-5-methyl-6-(3-methylbut-2-enyl)cyclohexane-1,3-dione
SMILESCCC1C(=O)C(CC=C(C)C)C(C)C(C(O)C(C)CC)C1=O
InChIInChI=1S/C19H32O3/c1-7-12(5)17(20)16-13(6)15(10-9-11(3)4)18(21)14(8-2)19(16)22/h9,12-17,20H,7-8,10H2,1-6H3
InChIKeyMULGAEIIVSUSNX-UHFFFAOYSA-N
XLogP3.80
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.46
LogP ≤ 53.80
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-(1-hydroxy-2-methylbutyl)-5-methyl-6-(3-methylbut-2-enyl)cyclohexane-1,3-dione?
The IUPAC name of 2-ethyl-4-(1-hydroxy-2-methylbutyl)-5-methyl-6-(3-methylbut-2-enyl)cyclohexane-1,3-dione (CID 90762076) is 2-ethyl-4-(1-hydroxy-2-methylbutyl)-5-methyl-6-(3-methylbut-2-enyl)cyclohexane-1,3-dione.
What is the SMILES notation for 2-ethyl-4-(1-hydroxy-2-methylbutyl)-5-methyl-6-(3-methylbut-2-enyl)cyclohexane-1,3-dione?
The canonical SMILES for 2-ethyl-4-(1-hydroxy-2-methylbutyl)-5-methyl-6-(3-methylbut-2-enyl)cyclohexane-1,3-dione is CCC1C(=O)C(CC=C(C)C)C(C)C(C(O)C(C)CC)C1=O.
What is the InChIKey of 2-ethyl-4-(1-hydroxy-2-methylbutyl)-5-methyl-6-(3-methylbut-2-enyl)cyclohexane-1,3-dione?
The InChIKey is MULGAEIIVSUSNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O3/c1-7-12(5)17(20)16-13(6)15(10-9-11(3)4)18(21)14(8-2)19(16)22/h9,12-17,20H,7-8,10H2,1-6H3.
What are the key properties of 2-ethyl-4-(1-hydroxy-2-methylbutyl)-5-methyl-6-(3-methylbut-2-enyl)cyclohexane-1,3-dione?
2-ethyl-4-(1-hydroxy-2-methylbutyl)-5-methyl-6-(3-methylbut-2-enyl)cyclohexane-1,3-dione has a molecular weight of 308.46 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(1-hydroxy-2-methylbutyl)-5-methyl-6-(3-methylbut-2-enyl)cyclohexane-1,3-dione is sourced from PubChem (CID 90762076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).