carbon dioxide;(2S)-2-cyclohexylpent-4-ynoic acid;1-diazo-1-dimethoxyphosphorylpropan-2-one;methane;methyl (2R)-2-cyclohexyl-3-methoxypropanoate;methyl (2S)-2-cyclohexylpent-4-ynoate;methyl (2S)-2-cyclohexylpropanoate

C54H97N2O15P — CID 159038411

About carbon dioxide;(2S)-2-cyclohexylpent-4-ynoic acid;1-diazo-1-dimethoxyphosphorylpropan-2-one;methane;methyl (2R)-2-cyclohexyl-3-methoxypropanoate;methyl (2S)-2-cyclohexylpent-4-ynoate;methyl (2S)-2-cyclohexylpropanoate

carbon dioxide;(2S)-2-cyclohexylpent-4-ynoic acid;1-diazo-1-dimethoxyphosphorylpropan-2-one;methane;methyl (2R)-2-cyclohexyl-3-methoxypropanoate;methyl (2S)-2-cyclohexylpent-4-ynoate;methyl (2S)-2-cyclohexylpropanoate (PubChem CID 159038411) has the molecular formula C54H97N2O15P and a molecular weight of 1045.34 g/mol. Its IUPAC name is carbon dioxide;(2S)-2-cyclohexylpent-4-ynoic acid;1-diazo-1-dimethoxyphosphorylpropan-2-one;methane;methyl (2R)-2-cyclohexyl-3-methoxypropanoate;methyl (2S)-2-cyclohexylpent-4-ynoate;methyl (2S)-2-cyclohexylpropanoate.

Molecular Properties

• Compound Name: carbon dioxide;(2S)-2-cyclohexylpent-4-ynoic acid;1-diazo-1-dimethoxyphosphorylpropan-2-one;methane;methyl (2R)-2-cyclohexyl-3-methoxypropanoate;methyl (2S)-2-cyclohexylpent-4-ynoate;methyl (2S)-2-cyclohexylpropanoate
• PubChem CID: 159038411
• Molecular Formula: C54H97N2O15P
• Molecular Weight: 1045.34 g/mol
• Exact Mass: 1044.66
• IUPAC Name: carbon dioxide;(2S)-2-cyclohexylpent-4-ynoic acid;1-diazo-1-dimethoxyphosphorylpropan-2-one;methane;methyl (2R)-2-cyclohexyl-3-methoxypropanoate;methyl (2S)-2-cyclohexylpent-4-ynoate;methyl (2S)-2-cyclohexylpropanoate
• SMILES: C.C.C.C.C#CC[C@H](C(=O)O)C1CCCCC1.C#CC[C@H](C(=O)OC)C1CCCCC1.COC(=O)[C@@H](C)C1CCCCC1.COC[C@H](C(=O)OC)C1CCCCC1.COP(=O)(OC)C(=[N+]=[N-])C(C)=O.O=C=O
• InChI: InChI=1S/C12H18O2.C11H20O3.C11H16O2.C10H18O2.C5H9N2O4P.CO2.4CH4/c1-3-7-11(12(13)14-2)10-8-5-4-6-9-10;1-13-8-10(11(12)14-2)9-6-4-3-5-7-9;1-2-6-10(11(12)13)9-7-4-3-5-8-9;1-8(10(11)12-2)9-6-4-3-5-7-9;1-4(8)5(7-6)12(9,10-2)11-3;2-1-3;;;;/h1,10-11H,4-9H2,2H3;9-10H,3-8H2,1-2H3;1,9-10H,3-8H2,(H,12,13);8-9H,3-7H2,1-2H3;1-3H3;;4*1H4/t11-;2*10-;8-;;;;;;/m0000....../s1
• InChIKey: JVSXAQOSJQNPIE-HRUQXYGESA-N
• XLogP: 11.70
• TPSA: 248.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1045.34
LogP ≤ 5	11.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;(2S)-2-cyclohexylpent-4-ynoic acid;1-diazo-1-dimethoxyphosphorylpropan-2-one;methane;methyl (2R)-2-cyclohexyl-3-methoxypropanoate;methyl (2S)-2-cyclohexylpent-4-ynoate;methyl (2S)-2-cyclohexylpropanoate?

The IUPAC name of carbon dioxide;(2S)-2-cyclohexylpent-4-ynoic acid;1-diazo-1-dimethoxyphosphorylpropan-2-one;methane;methyl (2R)-2-cyclohexyl-3-methoxypropanoate;methyl (2S)-2-cyclohexylpent-4-ynoate;methyl (2S)-2-cyclohexylpropanoate (CID 159038411) is carbon dioxide;(2S)-2-cyclohexylpent-4-ynoic acid;1-diazo-1-dimethoxyphosphorylpropan-2-one;methane;methyl (2R)-2-cyclohexyl-3-methoxypropanoate;methyl (2S)-2-cyclohexylpent-4-ynoate;methyl (2S)-2-cyclohexylpropanoate.

What is the SMILES notation for carbon dioxide;(2S)-2-cyclohexylpent-4-ynoic acid;1-diazo-1-dimethoxyphosphorylpropan-2-one;methane;methyl (2R)-2-cyclohexyl-3-methoxypropanoate;methyl (2S)-2-cyclohexylpent-4-ynoate;methyl (2S)-2-cyclohexylpropanoate?

The canonical SMILES for carbon dioxide;(2S)-2-cyclohexylpent-4-ynoic acid;1-diazo-1-dimethoxyphosphorylpropan-2-one;methane;methyl (2R)-2-cyclohexyl-3-methoxypropanoate;methyl (2S)-2-cyclohexylpent-4-ynoate;methyl (2S)-2-cyclohexylpropanoate is C.C.C.C.C#CC[C@H](C(=O)O)C1CCCCC1.C#CC[C@H](C(=O)OC)C1CCCCC1.COC(=O)[C@@H](C)C1CCCCC1.COC[C@H](C(=O)OC)C1CCCCC1.COP(=O)(OC)C(=[N+]=[N-])C(C)=O.O=C=O.

What is the InChIKey of carbon dioxide;(2S)-2-cyclohexylpent-4-ynoic acid;1-diazo-1-dimethoxyphosphorylpropan-2-one;methane;methyl (2R)-2-cyclohexyl-3-methoxypropanoate;methyl (2S)-2-cyclohexylpent-4-ynoate;methyl (2S)-2-cyclohexylpropanoate?

The InChIKey is JVSXAQOSJQNPIE-HRUQXYGESA-N. The full InChI is InChI=1S/C12H18O2.C11H20O3.C11H16O2.C10H18O2.C5H9N2O4P.CO2.4CH4/c1-3-7-11(12(13)14-2)10-8-5-4-6-9-10;1-13-8-10(11(12)14-2)9-6-4-3-5-7-9;1-2-6-10(11(12)13)9-7-4-3-5-8-9;1-8(10(11)12-2)9-6-4-3-5-7-9;1-4(8)5(7-6)12(9,10-2)11-3;2-1-3;;;;/h1,10-11H,4-9H2,2H3;9-10H,3-8H2,1-2H3;1,9-10H,3-8H2,(H,12,13);8-9H,3-7H2,1-2H3;1-3H3;;4*1H4/t11-;2*10-;8-;;;;;;/m0000....../s1.

What are the key properties of carbon dioxide;(2S)-2-cyclohexylpent-4-ynoic acid;1-diazo-1-dimethoxyphosphorylpropan-2-one;methane;methyl (2R)-2-cyclohexyl-3-methoxypropanoate;methyl (2S)-2-cyclohexylpent-4-ynoate;methyl (2S)-2-cyclohexylpropanoate?

carbon dioxide;(2S)-2-cyclohexylpent-4-ynoic acid;1-diazo-1-dimethoxyphosphorylpropan-2-one;methane;methyl (2R)-2-cyclohexyl-3-methoxypropanoate;methyl (2S)-2-cyclohexylpent-4-ynoate;methyl (2S)-2-cyclohexylpropanoate has a molecular weight of 1045.34 g/mol, XLogP of 11.70, 16 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for carbon dioxide;(2S)-2-cyclohexylpent-4-ynoic acid;1-diazo-1-dimethoxyphosphorylpropan-2-one;methane;methyl (2R)-2-cyclohexyl-3-methoxypropanoate;methyl (2S)-2-cyclohexylpent-4-ynoate;methyl (2S)-2-cyclohexylpropanoate is sourced from PubChem (CID 159038411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).