2-[(1R,5S)-5-hydroperoxy-4-methylcyclohex-3-en-1-yl]propan-2-yl acetate

C12H20O4 — CID 102374650

IUPAC2-[(1R,5S)-5-hydroperoxy-4-methylcyclohex-3-en-1-yl]propan-2-yl acetate
SMILESCC(=O)OC(C)(C)[C@@H]1CC=C(C)[C@@H](OO)C1
InChIInChI=1S/C12H20O4/c1-8-5-6-10(7-11(8)16-14)12(3,4)15-9(2)13/h5,10-11,14H,6-7H2,1-4H3/t10-,11+/m1/s1
InChIKeyBWILFSUWSZDCOP-MNOVXSKESA-N
MW228.29 g/mol
LogP2.54
Rot. Bonds3

About 2-[(1R,5S)-5-hydroperoxy-4-methylcyclohex-3-en-1-yl]propan-2-yl acetate

2-[(1R,5S)-5-hydroperoxy-4-methylcyclohex-3-en-1-yl]propan-2-yl acetate (PubChem CID 102374650) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is 2-[(1R,5S)-5-hydroperoxy-4-methylcyclohex-3-en-1-yl]propan-2-yl acetate.

Molecular Properties

Compound Name2-[(1R,5S)-5-hydroperoxy-4-methylcyclohex-3-en-1-yl]propan-2-yl acetate
PubChem CID102374650
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name2-[(1R,5S)-5-hydroperoxy-4-methylcyclohex-3-en-1-yl]propan-2-yl acetate
SMILESCC(=O)OC(C)(C)[C@@H]1CC=C(C)[C@@H](OO)C1
InChIInChI=1S/C12H20O4/c1-8-5-6-10(7-11(8)16-14)12(3,4)15-9(2)13/h5,10-11,14H,6-7H2,1-4H3/t10-,11+/m1/s1
InChIKeyBWILFSUWSZDCOP-MNOVXSKESA-N
XLogP2.54
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

[5-(2-acetyloxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] acetate
CID 10083656
[5-[2-(2-formyloxyacetyl)oxypropan-2-yl]-2-methylcyclohex-2-en-1-yl] 2-formyloxyacetate
CID 58319893
[2-methyl-5-[2-(2-methylprop-2-enoyloxy)propan-2-yl]cyclohex-2-en-1-yl] 2,3-dimethylbenzoate
CID 59482845
[2-methyl-5-[2-(2-methylprop-2-enoyloxy)propan-2-yl]cyclohex-2-en-1-yl] 2,4-dimethylbenzoate
CID 59482793
[2-methyl-5-[2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]cyclohex-2-en-1-yl] 4-methylbenzoate
CID 59482820
2-[4-(2-acetyloxypropan-2-yl)cyclohexyl]propan-2-yl acetate
CID 20767497
[(1S,5R)-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] (E)-4-methylhex-4-enoate
CID 137392245
5-(2-methoxypropan-2-yl)-2-methylcyclohex-2-en-1-ol
CID 130122942
4-[5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-yl]oxy-4-oxobutanoic acid
CID 70400205
[(1S,5R)-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] benzoate
CID 137392181
[(1S,5R)-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] hexanoate
CID 137392250
2-[(1R,5Z)-5-(carbamoylhydrazinylidene)-4-methylcyclohex-3-en-1-yl]propan-2-yl acetate
CID 177442860

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,5S)-5-hydroperoxy-4-methylcyclohex-3-en-1-yl]propan-2-yl acetate?
The IUPAC name of 2-[(1R,5S)-5-hydroperoxy-4-methylcyclohex-3-en-1-yl]propan-2-yl acetate (CID 102374650) is 2-[(1R,5S)-5-hydroperoxy-4-methylcyclohex-3-en-1-yl]propan-2-yl acetate.
What is the SMILES notation for 2-[(1R,5S)-5-hydroperoxy-4-methylcyclohex-3-en-1-yl]propan-2-yl acetate?
The canonical SMILES for 2-[(1R,5S)-5-hydroperoxy-4-methylcyclohex-3-en-1-yl]propan-2-yl acetate is CC(=O)OC(C)(C)[C@@H]1CC=C(C)[C@@H](OO)C1.
What is the InChIKey of 2-[(1R,5S)-5-hydroperoxy-4-methylcyclohex-3-en-1-yl]propan-2-yl acetate?
The InChIKey is BWILFSUWSZDCOP-MNOVXSKESA-N. The full InChI is InChI=1S/C12H20O4/c1-8-5-6-10(7-11(8)16-14)12(3,4)15-9(2)13/h5,10-11,14H,6-7H2,1-4H3/t10-,11+/m1/s1.
What are the key properties of 2-[(1R,5S)-5-hydroperoxy-4-methylcyclohex-3-en-1-yl]propan-2-yl acetate?
2-[(1R,5S)-5-hydroperoxy-4-methylcyclohex-3-en-1-yl]propan-2-yl acetate has a molecular weight of 228.29 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,5S)-5-hydroperoxy-4-methylcyclohex-3-en-1-yl]propan-2-yl acetate is sourced from PubChem (CID 102374650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).