[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E)-3-oxo-2-propyldec-7-enoate

C29H44O3 — CID 10094811

IUPAC[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E)-3-oxo-2-propyldec-7-enoate
SMILESCC/C=C/CCCC(=O)C(CCC)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)(C)c1ccccc1
InChIInChI=1S/C29H44O3/c1-6-8-9-10-14-18-26(30)24(15-7-2)28(31)32-27-21-22(3)19-20-25(27)29(4,5)23-16-12-11-13-17-23/h8-9,11-13,16-17,22,24-25,27H,6-7,10,14-15,18-21H2,1-5H3/b9-8+/t22-,24?,25-,27-/m1/s1
InChIKeyXYFYJCXJNILJBM-VLMATJCDSA-N
MW440.67 g/mol
LogP7.43
Rot. Bonds12

About [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E)-3-oxo-2-propyldec-7-enoate

[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E)-3-oxo-2-propyldec-7-enoate (PubChem CID 10094811) has the molecular formula C29H44O3 and a molecular weight of 440.67 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E)-3-oxo-2-propyldec-7-enoate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E)-3-oxo-2-propyldec-7-enoate
PubChem CID10094811
Molecular FormulaC29H44O3
Molecular Weight440.67 g/mol
Exact Mass440.33
IUPAC Name[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E)-3-oxo-2-propyldec-7-enoate
SMILESCC/C=C/CCCC(=O)C(CCC)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)(C)c1ccccc1
InChIInChI=1S/C29H44O3/c1-6-8-9-10-14-18-26(30)24(15-7-2)28(31)32-27-21-22(3)19-20-25(27)29(4,5)23-16-12-11-13-17-23/h8-9,11-13,16-17,22,24-25,27H,6-7,10,14-15,18-21H2,1-5H3/b9-8+/t22-,24?,25-,27-/m1/s1
InChIKeyXYFYJCXJNILJBM-VLMATJCDSA-N
XLogP7.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.67
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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] (E)-3-oxo-2-propyldec-7-enoate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E)-3-oxo-2-propyldec-7-enoate (CID 10094811) is [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E)-3-oxo-2-propyldec-7-enoate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E)-3-oxo-2-propyldec-7-enoate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E)-3-oxo-2-propyldec-7-enoate is CC/C=C/CCCC(=O)C(CCC)C(=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] (E)-3-oxo-2-propyldec-7-enoate?
The InChIKey is XYFYJCXJNILJBM-VLMATJCDSA-N. The full InChI is InChI=1S/C29H44O3/c1-6-8-9-10-14-18-26(30)24(15-7-2)28(31)32-27-21-22(3)19-20-25(27)29(4,5)23-16-12-11-13-17-23/h8-9,11-13,16-17,22,24-25,27H,6-7,10,14-15,18-21H2,1-5H3/b9-8+/t22-,24?,25-,27-/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E)-3-oxo-2-propyldec-7-enoate?
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E)-3-oxo-2-propyldec-7-enoate has a molecular weight of 440.67 g/mol, XLogP of 7.43, 12 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-(2-phenylpropan-2-yl)cyclohexyl] (E)-3-oxo-2-propyldec-7-enoate is sourced from PubChem (CID 10094811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).