cis-(2R,5S)-2-hydroxy-5-methyl-2-propan-2-ylcyclohexan-1-one

C10H18O2 — CID 42613959

IUPACcis-(2R,5S)-2-hydroxy-5-methyl-2-propan-2-ylcyclohexan-1-one
SMILESCC(C)[C@]1(O)CC[C@H](C)CC1=O
InChIInChI=1S/C10H18O2/c1-7(2)10(12)5-4-8(3)6-9(10)11/h7-8,12H,4-6H2,1-3H3/t8-,10+/m0/s1
InChIKeyFIPCVTLYVPYVMZ-WCBMZHEXSA-N
MW170.25 g/mol
LogP1.76
Rot. Bonds1

About cis-(2R,5S)-2-hydroxy-5-methyl-2-propan-2-ylcyclohexan-1-one

cis-(2R,5S)-2-hydroxy-5-methyl-2-propan-2-ylcyclohexan-1-one (PubChem CID 42613959) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is cis-(2R,5S)-2-hydroxy-5-methyl-2-propan-2-ylcyclohexan-1-one.

Molecular Properties

Compound Namecis-(2R,5S)-2-hydroxy-5-methyl-2-propan-2-ylcyclohexan-1-one
PubChem CID42613959
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Namecis-(2R,5S)-2-hydroxy-5-methyl-2-propan-2-ylcyclohexan-1-one
SMILESCC(C)[C@]1(O)CC[C@H](C)CC1=O
InChIInChI=1S/C10H18O2/c1-7(2)10(12)5-4-8(3)6-9(10)11/h7-8,12H,4-6H2,1-3H3/t8-,10+/m0/s1
InChIKeyFIPCVTLYVPYVMZ-WCBMZHEXSA-N
XLogP1.76
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of cis-(2R,5S)-2-hydroxy-5-methyl-2-propan-2-ylcyclohexan-1-one?
The IUPAC name of cis-(2R,5S)-2-hydroxy-5-methyl-2-propan-2-ylcyclohexan-1-one (CID 42613959) is cis-(2R,5S)-2-hydroxy-5-methyl-2-propan-2-ylcyclohexan-1-one.
What is the SMILES notation for cis-(2R,5S)-2-hydroxy-5-methyl-2-propan-2-ylcyclohexan-1-one?
The canonical SMILES for cis-(2R,5S)-2-hydroxy-5-methyl-2-propan-2-ylcyclohexan-1-one is CC(C)[C@]1(O)CC[C@H](C)CC1=O.
What is the InChIKey of cis-(2R,5S)-2-hydroxy-5-methyl-2-propan-2-ylcyclohexan-1-one?
The InChIKey is FIPCVTLYVPYVMZ-WCBMZHEXSA-N. The full InChI is InChI=1S/C10H18O2/c1-7(2)10(12)5-4-8(3)6-9(10)11/h7-8,12H,4-6H2,1-3H3/t8-,10+/m0/s1.
What are the key properties of cis-(2R,5S)-2-hydroxy-5-methyl-2-propan-2-ylcyclohexan-1-one?
cis-(2R,5S)-2-hydroxy-5-methyl-2-propan-2-ylcyclohexan-1-one has a molecular weight of 170.25 g/mol, XLogP of 1.76, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2R,5S)-2-hydroxy-5-methyl-2-propan-2-ylcyclohexan-1-one is sourced from PubChem (CID 42613959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).