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

C14H24O3 — CID 11413787

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-oxobutanoate
SMILESCC(=O)CC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C14H24O3/c1-9(2)12-6-5-10(3)7-13(12)17-14(16)8-11(4)15/h9-10,12-13H,5-8H2,1-4H3/t10-,12+,13-/m1/s1
InChIKeyQSVQIPXQOCAWHP-KGYLQXTDSA-N
MW240.34 g/mol
LogP2.97
Rot. Bonds4

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

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-oxobutanoate (PubChem CID 11413787) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-oxobutanoate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-oxobutanoate
PubChem CID11413787
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-oxobutanoate
SMILESCC(=O)CC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C14H24O3/c1-9(2)12-6-5-10(3)7-13(12)17-14(16)8-11(4)15/h9-10,12-13H,5-8H2,1-4H3/t10-,12+,13-/m1/s1
InChIKeyQSVQIPXQOCAWHP-KGYLQXTDSA-N
XLogP2.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-oxobutanoate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-oxobutanoate (CID 11413787) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-oxobutanoate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-oxobutanoate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-oxobutanoate is CC(=O)CC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-oxobutanoate?
The InChIKey is QSVQIPXQOCAWHP-KGYLQXTDSA-N. The full InChI is InChI=1S/C14H24O3/c1-9(2)12-6-5-10(3)7-13(12)17-14(16)8-11(4)15/h9-10,12-13H,5-8H2,1-4H3/t10-,12+,13-/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-oxobutanoate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-oxobutanoate has a molecular weight of 240.34 g/mol, XLogP of 2.97, 4 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-oxobutanoate is sourced from PubChem (CID 11413787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).