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

C15H26O2 — CID 14288060

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C15H26O2/c1-10(2)8-15(16)17-14-9-12(5)6-7-13(14)11(3)4/h8,11-14H,6-7,9H2,1-5H3/t12-,13+,14-/m1/s1
InChIKeyKGPJMTFDHBCYTJ-HZSPNIEDSA-N
MW238.37 g/mol
LogP3.96
Rot. Bonds3

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

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-methylbut-2-enoate (PubChem CID 14288060) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-methylbut-2-enoate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-methylbut-2-enoate
PubChem CID14288060
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C15H26O2/c1-10(2)8-15(16)17-14-9-12(5)6-7-13(14)11(3)4/h8,11-14H,6-7,9H2,1-5H3/t12-,13+,14-/m1/s1
InChIKeyKGPJMTFDHBCYTJ-HZSPNIEDSA-N
XLogP3.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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-methylbut-2-enoate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-methylbut-2-enoate (CID 14288060) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-methylbut-2-enoate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-methylbut-2-enoate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-methylbut-2-enoate is CC(C)=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-methylbut-2-enoate?
The InChIKey is KGPJMTFDHBCYTJ-HZSPNIEDSA-N. The full InChI is InChI=1S/C15H26O2/c1-10(2)8-15(16)17-14-9-12(5)6-7-13(14)11(3)4/h8,11-14H,6-7,9H2,1-5H3/t12-,13+,14-/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-methylbut-2-enoate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-methylbut-2-enoate has a molecular weight of 238.37 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-methylbut-2-enoate is sourced from PubChem (CID 14288060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).