2-(4-hydroxy-4-methyl-3-oxocyclohexyl)propan-2-yl acetate

C12H20O4 — CID 90693231

IUPAC2-(4-hydroxy-4-methyl-3-oxocyclohexyl)propan-2-yl acetate
SMILESCC(=O)OC(C)(C)C1CCC(C)(O)C(=O)C1
InChIInChI=1S/C12H20O4/c1-8(13)16-11(2,3)9-5-6-12(4,15)10(14)7-9/h9,15H,5-7H2,1-4H3
InChIKeyPHKKHMOGLDSQHA-UHFFFAOYSA-N
MW228.29 g/mol
LogP1.45
Rot. Bonds2

About 2-(4-hydroxy-4-methyl-3-oxocyclohexyl)propan-2-yl acetate

2-(4-hydroxy-4-methyl-3-oxocyclohexyl)propan-2-yl acetate (PubChem CID 90693231) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is 2-(4-hydroxy-4-methyl-3-oxocyclohexyl)propan-2-yl acetate.

Molecular Properties

Compound Name2-(4-hydroxy-4-methyl-3-oxocyclohexyl)propan-2-yl acetate
PubChem CID90693231
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name2-(4-hydroxy-4-methyl-3-oxocyclohexyl)propan-2-yl acetate
SMILESCC(=O)OC(C)(C)C1CCC(C)(O)C(=O)C1
InChIInChI=1S/C12H20O4/c1-8(13)16-11(2,3)9-5-6-12(4,15)10(14)7-9/h9,15H,5-7H2,1-4H3
InChIKeyPHKKHMOGLDSQHA-UHFFFAOYSA-N
XLogP1.45
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-4-methyl-3-oxocyclohexyl)propan-2-yl acetate?
The IUPAC name of 2-(4-hydroxy-4-methyl-3-oxocyclohexyl)propan-2-yl acetate (CID 90693231) is 2-(4-hydroxy-4-methyl-3-oxocyclohexyl)propan-2-yl acetate.
What is the SMILES notation for 2-(4-hydroxy-4-methyl-3-oxocyclohexyl)propan-2-yl acetate?
The canonical SMILES for 2-(4-hydroxy-4-methyl-3-oxocyclohexyl)propan-2-yl acetate is CC(=O)OC(C)(C)C1CCC(C)(O)C(=O)C1.
What is the InChIKey of 2-(4-hydroxy-4-methyl-3-oxocyclohexyl)propan-2-yl acetate?
The InChIKey is PHKKHMOGLDSQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-8(13)16-11(2,3)9-5-6-12(4,15)10(14)7-9/h9,15H,5-7H2,1-4H3.
What are the key properties of 2-(4-hydroxy-4-methyl-3-oxocyclohexyl)propan-2-yl acetate?
2-(4-hydroxy-4-methyl-3-oxocyclohexyl)propan-2-yl acetate has a molecular weight of 228.29 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-4-methyl-3-oxocyclohexyl)propan-2-yl acetate is sourced from PubChem (CID 90693231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).