[3-hydroxy-3,5,5-trimethyl-4-(3-oxobutanoyl)cyclohexyl] acetate

C15H24O5 — CID 57158292

IUPAC[3-hydroxy-3,5,5-trimethyl-4-(3-oxobutanoyl)cyclohexyl] acetate
SMILESCC(=O)CC(=O)C1C(C)(C)CC(OC(C)=O)CC1(C)O
InChIInChI=1S/C15H24O5/c1-9(16)6-12(18)13-14(3,4)7-11(20-10(2)17)8-15(13,5)19/h11,13,19H,6-8H2,1-5H3
InChIKeyOQVFUOGLEQBCKW-UHFFFAOYSA-N
MW284.35 g/mol
LogP1.65
Rot. Bonds4

About [3-hydroxy-3,5,5-trimethyl-4-(3-oxobutanoyl)cyclohexyl] acetate

[3-hydroxy-3,5,5-trimethyl-4-(3-oxobutanoyl)cyclohexyl] acetate (PubChem CID 57158292) has the molecular formula C15H24O5 and a molecular weight of 284.35 g/mol. Its IUPAC name is [3-hydroxy-3,5,5-trimethyl-4-(3-oxobutanoyl)cyclohexyl] acetate.

Molecular Properties

Compound Name[3-hydroxy-3,5,5-trimethyl-4-(3-oxobutanoyl)cyclohexyl] acetate
PubChem CID57158292
Molecular FormulaC15H24O5
Molecular Weight284.35 g/mol
Exact Mass284.16
IUPAC Name[3-hydroxy-3,5,5-trimethyl-4-(3-oxobutanoyl)cyclohexyl] acetate
SMILESCC(=O)CC(=O)C1C(C)(C)CC(OC(C)=O)CC1(C)O
InChIInChI=1S/C15H24O5/c1-9(16)6-12(18)13-14(3,4)7-11(20-10(2)17)8-15(13,5)19/h11,13,19H,6-8H2,1-5H3
InChIKeyOQVFUOGLEQBCKW-UHFFFAOYSA-N
XLogP1.65
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1S,2R,4aS,5R,5'S,6S,8aS)-2-hydroxy-5'-(2-hydroxyethyl)-1,4a,5',6-tetramethyl-7-oxospiro[2,3,4,6,8,8a-hexahydronaphthalene-5,2'-oxolane]-1-yl]methyl acetate
CID 122187007
(1R,3'R,4S,4'R,5'S,6R,6'R,7S,8R)-4'-hydroxy-3',4,5',6,6',7-hexamethylspiro[2-oxabicyclo[2.2.2]octane-8,2'-oxane]-3,5-dione
CID 44559542
Portentol
CID 21580164
Ethyl 5-hydroxy-3-oxobicyclo(3.3.1)nonane-2-carboxylate
CID 12426255
(3R,5R)-7-[(1R,2S,3R)-2-(2,2-dimethylbutanoyloxymethyl)-3-propylcyclohexyl]-3,5-dihydroxyheptanoic acid
CID 15934934
5-Ethoxy-3-hydroxy-2-methoxymethyl-3,4,4-trimethylcyclohexanone
CID 21580148
Diethyl 4-hydroxy-2,4-dimethyl-6-oxocyclohexane-1,3-dicarboxylate
CID 3696007
Diethyl 4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 4364920
ethyl (1S,2R,6R)-2-(2-ethoxy-2-oxoethyl)-6-hydroxycyclohexane-1-carboxylate
CID 134968347
[(1R,3R,4S,4aR,8aR)-4-acetyl-3-hydroxy-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl] 2,2,2-trifluoroacetate
CID 21628129
Acetylportentol
CID 101282317
Diethyl 4-hydroxy-2-isopropyl-4-methyl-6-oxo-cyclohexane-1,3-dicarboxylate
CID 129747089

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-3,5,5-trimethyl-4-(3-oxobutanoyl)cyclohexyl] acetate?
The IUPAC name of [3-hydroxy-3,5,5-trimethyl-4-(3-oxobutanoyl)cyclohexyl] acetate (CID 57158292) is [3-hydroxy-3,5,5-trimethyl-4-(3-oxobutanoyl)cyclohexyl] acetate.
What is the SMILES notation for [3-hydroxy-3,5,5-trimethyl-4-(3-oxobutanoyl)cyclohexyl] acetate?
The canonical SMILES for [3-hydroxy-3,5,5-trimethyl-4-(3-oxobutanoyl)cyclohexyl] acetate is CC(=O)CC(=O)C1C(C)(C)CC(OC(C)=O)CC1(C)O.
What is the InChIKey of [3-hydroxy-3,5,5-trimethyl-4-(3-oxobutanoyl)cyclohexyl] acetate?
The InChIKey is OQVFUOGLEQBCKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O5/c1-9(16)6-12(18)13-14(3,4)7-11(20-10(2)17)8-15(13,5)19/h11,13,19H,6-8H2,1-5H3.
What are the key properties of [3-hydroxy-3,5,5-trimethyl-4-(3-oxobutanoyl)cyclohexyl] acetate?
[3-hydroxy-3,5,5-trimethyl-4-(3-oxobutanoyl)cyclohexyl] acetate has a molecular weight of 284.35 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-3,5,5-trimethyl-4-(3-oxobutanoyl)cyclohexyl] acetate is sourced from PubChem (CID 57158292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).