[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-oxocyclohexene-1-carboxylate

C17H26O3 — CID 13492827

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-oxocyclohexene-1-carboxylate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)C1=CC(=O)CCC1
InChIInChI=1S/C17H26O3/c1-11(2)15-8-7-12(3)9-16(15)20-17(19)13-5-4-6-14(18)10-13/h10-12,15-16H,4-9H2,1-3H3/t12-,15+,16-/m1/s1
InChIKeyHZKWTSSSIATTFZ-UHOFOFEASA-N
MW278.39 g/mol
LogP3.67
Rot. Bonds3

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-oxocyclohexene-1-carboxylate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-oxocyclohexene-1-carboxylate (PubChem CID 13492827) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-oxocyclohexene-1-carboxylate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-oxocyclohexene-1-carboxylate
PubChem CID13492827
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-oxocyclohexene-1-carboxylate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)C1=CC(=O)CCC1
InChIInChI=1S/C17H26O3/c1-11(2)15-8-7-12(3)9-16(15)20-17(19)13-5-4-6-14(18)10-13/h10-12,15-16H,4-9H2,1-3H3/t12-,15+,16-/m1/s1
InChIKeyHZKWTSSSIATTFZ-UHOFOFEASA-N
XLogP3.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-oxocyclohexene-1-carboxylate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-oxocyclohexene-1-carboxylate (CID 13492827) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-oxocyclohexene-1-carboxylate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-oxocyclohexene-1-carboxylate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-oxocyclohexene-1-carboxylate is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)C1=CC(=O)CCC1.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-oxocyclohexene-1-carboxylate?
The InChIKey is HZKWTSSSIATTFZ-UHOFOFEASA-N. The full InChI is InChI=1S/C17H26O3/c1-11(2)15-8-7-12(3)9-16(15)20-17(19)13-5-4-6-14(18)10-13/h10-12,15-16H,4-9H2,1-3H3/t12-,15+,16-/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-oxocyclohexene-1-carboxylate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-oxocyclohexene-1-carboxylate has a molecular weight of 278.39 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-oxocyclohexene-1-carboxylate is sourced from PubChem (CID 13492827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).