trans-(3S,5S)-3-[2-(1,3-dioxolan-2-yl)ethyl]-5-methylcyclohexan-1-one

C12H20O3 — CID 11031159

IUPACtrans-(3S,5S)-3-[2-(1,3-dioxolan-2-yl)ethyl]-5-methylcyclohexan-1-one
SMILESC[C@@H]1CC(=O)C[C@@H](CCC2OCCO2)C1
InChIInChI=1S/C12H20O3/c1-9-6-10(8-11(13)7-9)2-3-12-14-4-5-15-12/h9-10,12H,2-8H2,1H3/t9-,10-/m0/s1
InChIKeyCZNHMCSQOKBUJT-UWVGGRQHSA-N
MW212.29 g/mol
LogP2.14
Rot. Bonds3

About trans-(3S,5S)-3-[2-(1,3-dioxolan-2-yl)ethyl]-5-methylcyclohexan-1-one

trans-(3S,5S)-3-[2-(1,3-dioxolan-2-yl)ethyl]-5-methylcyclohexan-1-one (PubChem CID 11031159) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is trans-(3S,5S)-3-[2-(1,3-dioxolan-2-yl)ethyl]-5-methylcyclohexan-1-one.

Molecular Properties

Compound Nametrans-(3S,5S)-3-[2-(1,3-dioxolan-2-yl)ethyl]-5-methylcyclohexan-1-one
PubChem CID11031159
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Nametrans-(3S,5S)-3-[2-(1,3-dioxolan-2-yl)ethyl]-5-methylcyclohexan-1-one
SMILESC[C@@H]1CC(=O)C[C@@H](CCC2OCCO2)C1
InChIInChI=1S/C12H20O3/c1-9-6-10(8-11(13)7-9)2-3-12-14-4-5-15-12/h9-10,12H,2-8H2,1H3/t9-,10-/m0/s1
InChIKeyCZNHMCSQOKBUJT-UWVGGRQHSA-N
XLogP2.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

cis-(3R,5S)-3-hydroxy-5-propylcyclohexan-1-one
CID 101106024
cis-(3R,4S)-3-[2-(1,3-dioxolan-2-yl)ethyl]-4-propan-2-ylcyclohexan-1-one
CID 131844247
2-[2-[4-[4-[2-(1,3-dioxolan-2-yl)ethyl]cyclohexyl]cyclohexyl]ethyl]-1,3-dioxolane
CID 54389969
trans-(1S,3S)-3-methyl-5-oxocyclohexane-1-carboxylic acid
CID 124706942
2-[2-(1,3-dioxolan-2-yl)ethyl]-1,3-dioxane
CID 91071611
cis-(3R,5S)-3,5-bis(hydroxymethyl)cyclohexan-1-one
CID 13239186
3-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-one
CID 130037737
2-[2-(3,5-dimethoxyphenyl)ethyl]-1,3-dioxolane
CID 12068613
3,5,18-trimethylcyclononadecan-1-one
CID 71369920
trans-methyl (1S,3S)-3-methyl-5-oxocyclohexane-1-carboxylate
CID 129411840
3-methyl-5-(2-methylbutan-2-yl)cyclohexan-1-one
CID 123361541
3-(3-methylbut-3-enyl)cyclobutan-1-one
CID 123834136

Frequently Asked Questions

What is the IUPAC name of trans-(3S,5S)-3-[2-(1,3-dioxolan-2-yl)ethyl]-5-methylcyclohexan-1-one?
The IUPAC name of trans-(3S,5S)-3-[2-(1,3-dioxolan-2-yl)ethyl]-5-methylcyclohexan-1-one (CID 11031159) is trans-(3S,5S)-3-[2-(1,3-dioxolan-2-yl)ethyl]-5-methylcyclohexan-1-one.
What is the SMILES notation for trans-(3S,5S)-3-[2-(1,3-dioxolan-2-yl)ethyl]-5-methylcyclohexan-1-one?
The canonical SMILES for trans-(3S,5S)-3-[2-(1,3-dioxolan-2-yl)ethyl]-5-methylcyclohexan-1-one is C[C@@H]1CC(=O)C[C@@H](CCC2OCCO2)C1.
What is the InChIKey of trans-(3S,5S)-3-[2-(1,3-dioxolan-2-yl)ethyl]-5-methylcyclohexan-1-one?
The InChIKey is CZNHMCSQOKBUJT-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H20O3/c1-9-6-10(8-11(13)7-9)2-3-12-14-4-5-15-12/h9-10,12H,2-8H2,1H3/t9-,10-/m0/s1.
What are the key properties of trans-(3S,5S)-3-[2-(1,3-dioxolan-2-yl)ethyl]-5-methylcyclohexan-1-one?
trans-(3S,5S)-3-[2-(1,3-dioxolan-2-yl)ethyl]-5-methylcyclohexan-1-one has a molecular weight of 212.29 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(3S,5S)-3-[2-(1,3-dioxolan-2-yl)ethyl]-5-methylcyclohexan-1-one is sourced from PubChem (CID 11031159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).