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

C10H18O — CID 26447

IUPACtrans-(2S,5R)-5-methyl-2-propan-2-ylcyclohexan-1-one
SMILESCC(C)[C@@H]1CC[C@@H](C)CC1=O
InChIInChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3/t8-,9+/m1/s1
InChIKeyNFLGAXVYCFJBMK-BDAKNGLRSA-N
MW154.25 g/mol
LogP2.65
Rot. Bonds1

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

trans-(2S,5R)-5-methyl-2-propan-2-ylcyclohexan-1-one (PubChem CID 26447) has the molecular formula C10H18O and a molecular weight of 154.25 g/mol. Its IUPAC name is trans-(2S,5R)-5-methyl-2-propan-2-ylcyclohexan-1-one.

Molecular Properties

Compound Nametrans-(2S,5R)-5-methyl-2-propan-2-ylcyclohexan-1-one
PubChem CID26447
Molecular FormulaC10H18O
Molecular Weight154.25 g/mol
Exact Mass154.14
IUPAC Nametrans-(2S,5R)-5-methyl-2-propan-2-ylcyclohexan-1-one
SMILESCC(C)[C@@H]1CC[C@@H](C)CC1=O
InChIInChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3/t8-,9+/m1/s1
InChIKeyNFLGAXVYCFJBMK-BDAKNGLRSA-N
XLogP2.65
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.25
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of trans-(2S,5R)-5-methyl-2-propan-2-ylcyclohexan-1-one?
The IUPAC name of trans-(2S,5R)-5-methyl-2-propan-2-ylcyclohexan-1-one (CID 26447) is trans-(2S,5R)-5-methyl-2-propan-2-ylcyclohexan-1-one.
What is the SMILES notation for trans-(2S,5R)-5-methyl-2-propan-2-ylcyclohexan-1-one?
The canonical SMILES for trans-(2S,5R)-5-methyl-2-propan-2-ylcyclohexan-1-one is CC(C)[C@@H]1CC[C@@H](C)CC1=O.
What is the InChIKey of trans-(2S,5R)-5-methyl-2-propan-2-ylcyclohexan-1-one?
The InChIKey is NFLGAXVYCFJBMK-BDAKNGLRSA-N. The full InChI is InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3/t8-,9+/m1/s1.
What are the key properties of trans-(2S,5R)-5-methyl-2-propan-2-ylcyclohexan-1-one?
trans-(2S,5R)-5-methyl-2-propan-2-ylcyclohexan-1-one has a molecular weight of 154.25 g/mol, XLogP of 2.65, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2S,5R)-5-methyl-2-propan-2-ylcyclohexan-1-one is sourced from PubChem (CID 26447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).