4-(2-cyclohexylacetyl)-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione

C18H26O4 — CID 6482362

IUPAC4-(2-cyclohexylacetyl)-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione
SMILESCC1(C)C(=O)C(C(=O)CC2CCCCC2)=C(O)C(C)(C)C1=O
InChIInChI=1S/C18H26O4/c1-17(2)14(20)13(15(21)18(3,4)16(17)22)12(19)10-11-8-6-5-7-9-11/h11,20H,5-10H2,1-4H3
InChIKeyXHXFSLWACVMQNK-UHFFFAOYSA-N
MW306.40 g/mol
LogP3.54
Rot. Bonds3

About 4-(2-cyclohexylacetyl)-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione

4-(2-cyclohexylacetyl)-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione (PubChem CID 6482362) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is 4-(2-cyclohexylacetyl)-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione.

Molecular Properties

Compound Name4-(2-cyclohexylacetyl)-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione
PubChem CID6482362
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Name4-(2-cyclohexylacetyl)-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione
SMILESCC1(C)C(=O)C(C(=O)CC2CCCCC2)=C(O)C(C)(C)C1=O
InChIInChI=1S/C18H26O4/c1-17(2)14(20)13(15(21)18(3,4)16(17)22)12(19)10-11-8-6-5-7-9-11/h11,20H,5-10H2,1-4H3
InChIKeyXHXFSLWACVMQNK-UHFFFAOYSA-N
XLogP3.54
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2,2'-Methylenebis(5,5-dimethyl-3-hydroxy-2-cyclohexen-1-one)
CID 558012
Colupone
CID 6482366
Watsonianone A
CID 71503412
5-Hydroxy-2,2,6,6-tetramethyl-4-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione
CID 5325550
5-Hydroxy-2,2,6,6-tetramethyl-4-(3-methylbutanoyl)cyclohex-4-ene-1,3-dione
CID 6428441
4-Hexanoyl-5-hydroxy-2,2,6,6-tetramethyl-cyclohex-4-ene-1,3-dione
CID 6482357
b-Lupulinic acid
CID 51397980
5-Hydroxy-4,6,6-tris(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione
CID 57965774
Adlupone
CID 15558371
2-[(2-Hydroxy-4,4-dimethyl-6-oxo-1-cyclohexen-1-yl)methyl]-5,5-dimethyl-1,3-cyclohexanedione
CID 2827233
2-[1-(2-Hydroxy-4,4-dimethyl-6-oxo-cyclohex-1-enyl)-butyl]-5,5-dimethyl-cyclohexane-1,3-dione
CID 3129659
6,6-Diethyl-3,5-dihydroxy-2,4-bis(2-methylpropanoyl)cyclohexa-2,4-dien-1-one
CID 15659418

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyclohexylacetyl)-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione?
The IUPAC name of 4-(2-cyclohexylacetyl)-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione (CID 6482362) is 4-(2-cyclohexylacetyl)-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione.
What is the SMILES notation for 4-(2-cyclohexylacetyl)-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione?
The canonical SMILES for 4-(2-cyclohexylacetyl)-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione is CC1(C)C(=O)C(C(=O)CC2CCCCC2)=C(O)C(C)(C)C1=O.
What is the InChIKey of 4-(2-cyclohexylacetyl)-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione?
The InChIKey is XHXFSLWACVMQNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O4/c1-17(2)14(20)13(15(21)18(3,4)16(17)22)12(19)10-11-8-6-5-7-9-11/h11,20H,5-10H2,1-4H3.
What are the key properties of 4-(2-cyclohexylacetyl)-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione?
4-(2-cyclohexylacetyl)-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione has a molecular weight of 306.40 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyclohexylacetyl)-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione is sourced from PubChem (CID 6482362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).