methane;propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3-hydroxy-5-[2-[2-[2-[2-(2-methoxypropanoyloxy)propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]-2-octylcyclopentyl]hept-5-enoate

C40H68O14 — CID 159241259

About methane;propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3-hydroxy-5-[2-[2-[2-[2-(2-methoxypropanoyloxy)propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]-2-octylcyclopentyl]hept-5-enoate

methane;propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3-hydroxy-5-[2-[2-[2-[2-(2-methoxypropanoyloxy)propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]-2-octylcyclopentyl]hept-5-enoate (PubChem CID 159241259) has the molecular formula C40H68O14 and a molecular weight of 772.97 g/mol. Its IUPAC name is methane;propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3-hydroxy-5-[2-[2-[2-[2-(2-methoxypropanoyloxy)propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]-2-octylcyclopentyl]hept-5-enoate.

Molecular Properties

• Compound Name: methane;propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3-hydroxy-5-[2-[2-[2-[2-(2-methoxypropanoyloxy)propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]-2-octylcyclopentyl]hept-5-enoate
• PubChem CID: 159241259
• Molecular Formula: C40H68O14
• Molecular Weight: 772.97 g/mol
• Exact Mass: 772.46
• IUPAC Name: methane;propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3-hydroxy-5-[2-[2-[2-[2-(2-methoxypropanoyloxy)propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]-2-octylcyclopentyl]hept-5-enoate
• SMILES: C.CCCCCCCC[C@@H]1[C@@H](C/C=C\CCCC(=O)OC(C)C)[C@@H](OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC)C[C@H]1O
• InChI: InChI=1S/C39H64O14.CH4/c1-10-11-12-13-14-17-20-30-31(21-18-15-16-19-22-34(41)48-24(2)3)33(23-32(30)40)53-39(46)29(8)52-38(45)28(7)51-37(44)27(6)50-36(43)26(5)49-35(42)25(4)47-9;/h15,18,24-33,40H,10-14,16-17,19-23H2,1-9H3;1H4/b18-15-;/t25?,26?,27?,28?,29?,30-,31-,32-,33+;/m1./s1
• InChIKey: KUCXSVAYWOHOFP-NTSFQURISA-N
• XLogP: 6.11
• TPSA: 187.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 25
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	772.97
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methane;propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3-hydroxy-5-[2-[2-[2-[2-(2-methoxypropanoyloxy)propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]-2-octylcyclopentyl]hept-5-enoate?

The IUPAC name of methane;propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3-hydroxy-5-[2-[2-[2-[2-(2-methoxypropanoyloxy)propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]-2-octylcyclopentyl]hept-5-enoate (CID 159241259) is methane;propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3-hydroxy-5-[2-[2-[2-[2-(2-methoxypropanoyloxy)propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]-2-octylcyclopentyl]hept-5-enoate.

What is the SMILES notation for methane;propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3-hydroxy-5-[2-[2-[2-[2-(2-methoxypropanoyloxy)propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]-2-octylcyclopentyl]hept-5-enoate?

The canonical SMILES for methane;propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3-hydroxy-5-[2-[2-[2-[2-(2-methoxypropanoyloxy)propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]-2-octylcyclopentyl]hept-5-enoate is C.CCCCCCCC[C@@H]1[C@@H](C/C=C\CCCC(=O)OC(C)C)[C@@H](OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC)C[C@H]1O.

What is the InChIKey of methane;propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3-hydroxy-5-[2-[2-[2-[2-(2-methoxypropanoyloxy)propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]-2-octylcyclopentyl]hept-5-enoate?

The InChIKey is KUCXSVAYWOHOFP-NTSFQURISA-N. The full InChI is InChI=1S/C39H64O14.CH4/c1-10-11-12-13-14-17-20-30-31(21-18-15-16-19-22-34(41)48-24(2)3)33(23-32(30)40)53-39(46)29(8)52-38(45)28(7)51-37(44)27(6)50-36(43)26(5)49-35(42)25(4)47-9;/h15,18,24-33,40H,10-14,16-17,19-23H2,1-9H3;1H4/b18-15-;/t25?,26?,27?,28?,29?,30-,31-,32-,33+;/m1./s1.

What are the key properties of methane;propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3-hydroxy-5-[2-[2-[2-[2-(2-methoxypropanoyloxy)propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]-2-octylcyclopentyl]hept-5-enoate?

methane;propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3-hydroxy-5-[2-[2-[2-[2-(2-methoxypropanoyloxy)propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]-2-octylcyclopentyl]hept-5-enoate has a molecular weight of 772.97 g/mol, XLogP of 6.11, 25 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methane;propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3-hydroxy-5-[2-[2-[2-[2-(2-methoxypropanoyloxy)propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]-2-octylcyclopentyl]hept-5-enoate is sourced from PubChem (CID 159241259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).