[(1R,3R)-4,4-dimethyl-3-[(2R)-4-oxobutan-2-yl]cyclohexyl]methyl acetate

C15H26O3 — CID 24823392

IUPAC[(1R,3R)-4,4-dimethyl-3-[(2R)-4-oxobutan-2-yl]cyclohexyl]methyl acetate
SMILESCC(=O)OC[C@@H]1CCC(C)(C)[C@@H]([C@H](C)CC=O)C1
InChIInChI=1S/C15H26O3/c1-11(6-8-16)14-9-13(10-18-12(2)17)5-7-15(14,3)4/h8,11,13-14H,5-7,9-10H2,1-4H3/t11-,13-,14-/m1/s1
InChIKeyUQRJTZFFYUHCCA-MRVWCRGKSA-N
MW254.37 g/mol
LogP3.22
Rot. Bonds5

About [(1R,3R)-4,4-dimethyl-3-[(2R)-4-oxobutan-2-yl]cyclohexyl]methyl acetate

[(1R,3R)-4,4-dimethyl-3-[(2R)-4-oxobutan-2-yl]cyclohexyl]methyl acetate (PubChem CID 24823392) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is [(1R,3R)-4,4-dimethyl-3-[(2R)-4-oxobutan-2-yl]cyclohexyl]methyl acetate.

Molecular Properties

Compound Name[(1R,3R)-4,4-dimethyl-3-[(2R)-4-oxobutan-2-yl]cyclohexyl]methyl acetate
PubChem CID24823392
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name[(1R,3R)-4,4-dimethyl-3-[(2R)-4-oxobutan-2-yl]cyclohexyl]methyl acetate
SMILESCC(=O)OC[C@@H]1CCC(C)(C)[C@@H]([C@H](C)CC=O)C1
InChIInChI=1S/C15H26O3/c1-11(6-8-16)14-9-13(10-18-12(2)17)5-7-15(14,3)4/h8,11,13-14H,5-7,9-10H2,1-4H3/t11-,13-,14-/m1/s1
InChIKeyUQRJTZFFYUHCCA-MRVWCRGKSA-N
XLogP3.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze [(1R,3R)-4,4-dimethyl-3-[(2R)-4-oxobutan-2-yl]cyclohexyl]methyl acetate with MolForge

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Related Compounds

cis-ethyl (1S,3R)-4,4-dimethyl-3-[(2R)-4-oxobutan-2-yl]cyclohexane-1-carboxylate
CID 24823393
diethyl (3R)-4,4-dimethyl-3-[(2R)-4-oxobutan-2-yl]cyclohexane-1,1-dicarboxylate
CID 24823389
cyclopropylmethyl acetate
CID 538333
(3-carbamoylcyclopentyl)methyl acetate
CID 517718
[(1R,7S)-4-tricyclo[5.2.1.02,6]decanyl]methyl acetate
CID 121494090
[(10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-4-oxobutan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 10950014
[(2S)-2-[(1R,3aR,7aR)-3a,7a-dimethyl-4-oxo-1,2,3,5,6,7-hexahydroinden-1-yl]propyl] acetate
CID 78357896
(4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)methyl 2-methylpropanoate
CID 3019880
(6-ethyl-2,2-dimethylcyclohexyl)methyl acetate
CID 70464202
2-(4-hydroxy-4-propan-2-ylcyclohexyl)acetamide
CID 58456192
3-O-[[(1S)-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]methyl] 1-O-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl] propanedioate
CID 89141397
[3-[2-(acetyloxymethyl)cyclohexyl]cyclopentyl]methyl acetate
CID 143870010

Frequently Asked Questions

What is the IUPAC name of [(1R,3R)-4,4-dimethyl-3-[(2R)-4-oxobutan-2-yl]cyclohexyl]methyl acetate?
The IUPAC name of [(1R,3R)-4,4-dimethyl-3-[(2R)-4-oxobutan-2-yl]cyclohexyl]methyl acetate (CID 24823392) is [(1R,3R)-4,4-dimethyl-3-[(2R)-4-oxobutan-2-yl]cyclohexyl]methyl acetate.
What is the SMILES notation for [(1R,3R)-4,4-dimethyl-3-[(2R)-4-oxobutan-2-yl]cyclohexyl]methyl acetate?
The canonical SMILES for [(1R,3R)-4,4-dimethyl-3-[(2R)-4-oxobutan-2-yl]cyclohexyl]methyl acetate is CC(=O)OC[C@@H]1CCC(C)(C)[C@@H]([C@H](C)CC=O)C1.
What is the InChIKey of [(1R,3R)-4,4-dimethyl-3-[(2R)-4-oxobutan-2-yl]cyclohexyl]methyl acetate?
The InChIKey is UQRJTZFFYUHCCA-MRVWCRGKSA-N. The full InChI is InChI=1S/C15H26O3/c1-11(6-8-16)14-9-13(10-18-12(2)17)5-7-15(14,3)4/h8,11,13-14H,5-7,9-10H2,1-4H3/t11-,13-,14-/m1/s1.
What are the key properties of [(1R,3R)-4,4-dimethyl-3-[(2R)-4-oxobutan-2-yl]cyclohexyl]methyl acetate?
[(1R,3R)-4,4-dimethyl-3-[(2R)-4-oxobutan-2-yl]cyclohexyl]methyl acetate has a molecular weight of 254.37 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R)-4,4-dimethyl-3-[(2R)-4-oxobutan-2-yl]cyclohexyl]methyl acetate is sourced from PubChem (CID 24823392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).