trans-(2R,5S)-2-ethyl-5-methylcyclohexan-1-one

C9H16O — CID 99647050

IUPACtrans-(2R,5S)-2-ethyl-5-methylcyclohexan-1-one
SMILESCC[C@@H]1CC[C@H](C)CC1=O
InChIInChI=1S/C9H16O/c1-3-8-5-4-7(2)6-9(8)10/h7-8H,3-6H2,1-2H3/t7-,8+/m0/s1
InChIKeyRVJFCLIBKNVRSI-JGVFFNPUSA-N
MW140.23 g/mol
LogP2.40
Rot. Bonds1

About trans-(2R,5S)-2-ethyl-5-methylcyclohexan-1-one

trans-(2R,5S)-2-ethyl-5-methylcyclohexan-1-one (PubChem CID 99647050) has the molecular formula C9H16O and a molecular weight of 140.23 g/mol. Its IUPAC name is trans-(2R,5S)-2-ethyl-5-methylcyclohexan-1-one.

Molecular Properties

Compound Nametrans-(2R,5S)-2-ethyl-5-methylcyclohexan-1-one
PubChem CID99647050
Molecular FormulaC9H16O
Molecular Weight140.23 g/mol
Exact Mass140.12
IUPAC Nametrans-(2R,5S)-2-ethyl-5-methylcyclohexan-1-one
SMILESCC[C@@H]1CC[C@H](C)CC1=O
InChIInChI=1S/C9H16O/c1-3-8-5-4-7(2)6-9(8)10/h7-8H,3-6H2,1-2H3/t7-,8+/m0/s1
InChIKeyRVJFCLIBKNVRSI-JGVFFNPUSA-N
XLogP2.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.23
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-ethyl-4-methylcyclopentan-1-one
CID 12501280
trans-(2S,5S)-5-methyl-2-(3-methylbut-2-enyl)cyclohexan-1-one
CID 122382640
2-ethylcyclobutan-1-one
CID 534566
5-methyl-2-[(4-methyl-2,6-dioxocyclohexyl)methyl]cyclohexane-1,3-dione
CID 2748015
5-methyl-2-(4-propylphenyl)cyclohexan-1-one
CID 23041135
N-[(1S,4S)-4-ethyl-3-oxocyclohexyl]-2,2-dimethylpropanamide
CID 164677932
(3R,6R)-3-ethyl-6-methylpiperidin-2-one
CID 122155636
trans-(2S,5R)-5-methyl-2-propan-2-ylcyclohexan-1-one
CID 26447
trans-ethyl (1R,4R)-4-methyl-2-oxocyclohexane-1-carboxylate
CID 854154
trans-(2R,5S)-2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-5-methylcyclohexan-1-one
CID 10870267
4-ethyl-2-methylcyclohexane-1,3-dione
CID 130029472
5-methyl-2-(4-pentylphenyl)cyclohexan-1-one
CID 23041298

Frequently Asked Questions

What is the IUPAC name of trans-(2R,5S)-2-ethyl-5-methylcyclohexan-1-one?
The IUPAC name of trans-(2R,5S)-2-ethyl-5-methylcyclohexan-1-one (CID 99647050) is trans-(2R,5S)-2-ethyl-5-methylcyclohexan-1-one.
What is the SMILES notation for trans-(2R,5S)-2-ethyl-5-methylcyclohexan-1-one?
The canonical SMILES for trans-(2R,5S)-2-ethyl-5-methylcyclohexan-1-one is CC[C@@H]1CC[C@H](C)CC1=O.
What is the InChIKey of trans-(2R,5S)-2-ethyl-5-methylcyclohexan-1-one?
The InChIKey is RVJFCLIBKNVRSI-JGVFFNPUSA-N. The full InChI is InChI=1S/C9H16O/c1-3-8-5-4-7(2)6-9(8)10/h7-8H,3-6H2,1-2H3/t7-,8+/m0/s1.
What are the key properties of trans-(2R,5S)-2-ethyl-5-methylcyclohexan-1-one?
trans-(2R,5S)-2-ethyl-5-methylcyclohexan-1-one has a molecular weight of 140.23 g/mol, XLogP of 2.40, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2R,5S)-2-ethyl-5-methylcyclohexan-1-one is sourced from PubChem (CID 99647050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).