trans-(2R,5R)-2-hydroperoxy-5-methyl-2-propan-2-ylcyclohexan-1-one

C10H18O3 — CID 101268125

IUPACtrans-(2R,5R)-2-hydroperoxy-5-methyl-2-propan-2-ylcyclohexan-1-one
SMILESCC(C)[C@]1(OO)CC[C@@H](C)CC1=O
InChIInChI=1S/C10H18O3/c1-7(2)10(13-12)5-4-8(3)6-9(10)11/h7-8,12H,4-6H2,1-3H3/t8-,10-/m1/s1
InChIKeyCSKSHVUUBHNJCW-PSASIEDQSA-N
MW186.25 g/mol
LogP2.26
Rot. Bonds2

About trans-(2R,5R)-2-hydroperoxy-5-methyl-2-propan-2-ylcyclohexan-1-one

trans-(2R,5R)-2-hydroperoxy-5-methyl-2-propan-2-ylcyclohexan-1-one (PubChem CID 101268125) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is trans-(2R,5R)-2-hydroperoxy-5-methyl-2-propan-2-ylcyclohexan-1-one.

Molecular Properties

Compound Nametrans-(2R,5R)-2-hydroperoxy-5-methyl-2-propan-2-ylcyclohexan-1-one
PubChem CID101268125
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Nametrans-(2R,5R)-2-hydroperoxy-5-methyl-2-propan-2-ylcyclohexan-1-one
SMILESCC(C)[C@]1(OO)CC[C@@H](C)CC1=O
InChIInChI=1S/C10H18O3/c1-7(2)10(13-12)5-4-8(3)6-9(10)11/h7-8,12H,4-6H2,1-3H3/t8-,10-/m1/s1
InChIKeyCSKSHVUUBHNJCW-PSASIEDQSA-N
XLogP2.26
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(2R,5R)-2-hydroperoxy-5-methyl-2-propan-2-ylcyclohexan-1-one?
The IUPAC name of trans-(2R,5R)-2-hydroperoxy-5-methyl-2-propan-2-ylcyclohexan-1-one (CID 101268125) is trans-(2R,5R)-2-hydroperoxy-5-methyl-2-propan-2-ylcyclohexan-1-one.
What is the SMILES notation for trans-(2R,5R)-2-hydroperoxy-5-methyl-2-propan-2-ylcyclohexan-1-one?
The canonical SMILES for trans-(2R,5R)-2-hydroperoxy-5-methyl-2-propan-2-ylcyclohexan-1-one is CC(C)[C@]1(OO)CC[C@@H](C)CC1=O.
What is the InChIKey of trans-(2R,5R)-2-hydroperoxy-5-methyl-2-propan-2-ylcyclohexan-1-one?
The InChIKey is CSKSHVUUBHNJCW-PSASIEDQSA-N. The full InChI is InChI=1S/C10H18O3/c1-7(2)10(13-12)5-4-8(3)6-9(10)11/h7-8,12H,4-6H2,1-3H3/t8-,10-/m1/s1.
What are the key properties of trans-(2R,5R)-2-hydroperoxy-5-methyl-2-propan-2-ylcyclohexan-1-one?
trans-(2R,5R)-2-hydroperoxy-5-methyl-2-propan-2-ylcyclohexan-1-one has a molecular weight of 186.25 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2R,5R)-2-hydroperoxy-5-methyl-2-propan-2-ylcyclohexan-1-one is sourced from PubChem (CID 101268125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).