[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] but-2-ynoate

C20H26O2 — CID 10946461

IUPAC[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] but-2-ynoate
SMILESCC#CC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)(C)c1ccccc1
InChIInChI=1S/C20H26O2/c1-5-9-19(21)22-18-14-15(2)12-13-17(18)20(3,4)16-10-7-6-8-11-16/h6-8,10-11,15,17-18H,12-14H2,1-4H3/t15-,17-,18-/m1/s1
InChIKeyNDLZKFXUJHUBSH-KBAYOESNSA-N
MW298.43 g/mol
LogP4.34
Rot. Bonds3

About [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] but-2-ynoate

[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] but-2-ynoate (PubChem CID 10946461) has the molecular formula C20H26O2 and a molecular weight of 298.43 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] but-2-ynoate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] but-2-ynoate
PubChem CID10946461
Molecular FormulaC20H26O2
Molecular Weight298.43 g/mol
Exact Mass298.19
IUPAC Name[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] but-2-ynoate
SMILESCC#CC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)(C)c1ccccc1
InChIInChI=1S/C20H26O2/c1-5-9-19(21)22-18-14-15(2)12-13-17(18)20(3,4)16-10-7-6-8-11-16/h6-8,10-11,15,17-18H,12-14H2,1-4H3/t15-,17-,18-/m1/s1
InChIKeyNDLZKFXUJHUBSH-KBAYOESNSA-N
XLogP4.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] but-2-ynoate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] but-2-ynoate (CID 10946461) is [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] but-2-ynoate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] but-2-ynoate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] but-2-ynoate is CC#CC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)(C)c1ccccc1.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] but-2-ynoate?
The InChIKey is NDLZKFXUJHUBSH-KBAYOESNSA-N. The full InChI is InChI=1S/C20H26O2/c1-5-9-19(21)22-18-14-15(2)12-13-17(18)20(3,4)16-10-7-6-8-11-16/h6-8,10-11,15,17-18H,12-14H2,1-4H3/t15-,17-,18-/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] but-2-ynoate?
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] but-2-ynoate has a molecular weight of 298.43 g/mol, XLogP of 4.34, 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-(2-phenylpropan-2-yl)cyclohexyl] but-2-ynoate is sourced from PubChem (CID 10946461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).