1-[(1R,2S,4S)-2-methoxy-1-methyl-4-propan-2-ylcyclohexyl]propan-2-one

C14H26O2 — CID 102493096

IUPAC1-[(1R,2S,4S)-2-methoxy-1-methyl-4-propan-2-ylcyclohexyl]propan-2-one
SMILESCO[C@H]1C[C@@H](C(C)C)CC[C@]1(C)CC(C)=O
InChIInChI=1S/C14H26O2/c1-10(2)12-6-7-14(4,9-11(3)15)13(8-12)16-5/h10,12-13H,6-9H2,1-5H3/t12-,13-,14+/m0/s1
InChIKeySLVPTQFKEXRHMD-MELADBBJSA-N
MW226.36 g/mol
LogP3.44
Rot. Bonds4

About 1-[(1R,2S,4S)-2-methoxy-1-methyl-4-propan-2-ylcyclohexyl]propan-2-one

1-[(1R,2S,4S)-2-methoxy-1-methyl-4-propan-2-ylcyclohexyl]propan-2-one (PubChem CID 102493096) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is 1-[(1R,2S,4S)-2-methoxy-1-methyl-4-propan-2-ylcyclohexyl]propan-2-one.

Molecular Properties

Compound Name1-[(1R,2S,4S)-2-methoxy-1-methyl-4-propan-2-ylcyclohexyl]propan-2-one
PubChem CID102493096
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Name1-[(1R,2S,4S)-2-methoxy-1-methyl-4-propan-2-ylcyclohexyl]propan-2-one
SMILESCO[C@H]1C[C@@H](C(C)C)CC[C@]1(C)CC(C)=O
InChIInChI=1S/C14H26O2/c1-10(2)12-6-7-14(4,9-11(3)15)13(8-12)16-5/h10,12-13H,6-9H2,1-5H3/t12-,13-,14+/m0/s1
InChIKeySLVPTQFKEXRHMD-MELADBBJSA-N
XLogP3.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,4S)-2-methoxy-1-methyl-4-propan-2-ylcyclohexyl]propan-2-one?
The IUPAC name of 1-[(1R,2S,4S)-2-methoxy-1-methyl-4-propan-2-ylcyclohexyl]propan-2-one (CID 102493096) is 1-[(1R,2S,4S)-2-methoxy-1-methyl-4-propan-2-ylcyclohexyl]propan-2-one.
What is the SMILES notation for 1-[(1R,2S,4S)-2-methoxy-1-methyl-4-propan-2-ylcyclohexyl]propan-2-one?
The canonical SMILES for 1-[(1R,2S,4S)-2-methoxy-1-methyl-4-propan-2-ylcyclohexyl]propan-2-one is CO[C@H]1C[C@@H](C(C)C)CC[C@]1(C)CC(C)=O.
What is the InChIKey of 1-[(1R,2S,4S)-2-methoxy-1-methyl-4-propan-2-ylcyclohexyl]propan-2-one?
The InChIKey is SLVPTQFKEXRHMD-MELADBBJSA-N. The full InChI is InChI=1S/C14H26O2/c1-10(2)12-6-7-14(4,9-11(3)15)13(8-12)16-5/h10,12-13H,6-9H2,1-5H3/t12-,13-,14+/m0/s1.
What are the key properties of 1-[(1R,2S,4S)-2-methoxy-1-methyl-4-propan-2-ylcyclohexyl]propan-2-one?
1-[(1R,2S,4S)-2-methoxy-1-methyl-4-propan-2-ylcyclohexyl]propan-2-one has a molecular weight of 226.36 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,4S)-2-methoxy-1-methyl-4-propan-2-ylcyclohexyl]propan-2-one is sourced from PubChem (CID 102493096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).