7-O-[2-[[7-(5-methyl-2-prop-1-en-2-ylhex-4-enoxy)-7-oxoheptanoyl]oxymethyl]-3-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxy]propyl] 1-O-(5-methyl-2-prop-1-en-2-ylhex-4-enyl) heptanedioate;molecular hydrogen

C55H94N2O12 — CID 176710487

About 7-O-[2-[[7-(5-methyl-2-prop-1-en-2-ylhex-4-enoxy)-7-oxoheptanoyl]oxymethyl]-3-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxy]propyl] 1-O-(5-methyl-2-prop-1-en-2-ylhex-4-enyl) heptanedioate;molecular hydrogen

7-O-[2-[[7-(5-methyl-2-prop-1-en-2-ylhex-4-enoxy)-7-oxoheptanoyl]oxymethyl]-3-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxy]propyl] 1-O-(5-methyl-2-prop-1-en-2-ylhex-4-enyl) heptanedioate;molecular hydrogen (PubChem CID 176710487) has the molecular formula C55H94N2O12 and a molecular weight of 975.36 g/mol. Its IUPAC name is 7-O-[2-[[7-(5-methyl-2-prop-1-en-2-ylhex-4-enoxy)-7-oxoheptanoyl]oxymethyl]-3-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxy]propyl] 1-O-(5-methyl-2-prop-1-en-2-ylhex-4-enyl) heptanedioate;molecular hydrogen.

Molecular Properties

• Compound Name: 7-O-[2-[[7-(5-methyl-2-prop-1-en-2-ylhex-4-enoxy)-7-oxoheptanoyl]oxymethyl]-3-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxy]propyl] 1-O-(5-methyl-2-prop-1-en-2-ylhex-4-enyl) heptanedioate;molecular hydrogen
• PubChem CID: 176710487
• Molecular Formula: C55H94N2O12
• Molecular Weight: 975.36 g/mol
• Exact Mass: 974.68
• IUPAC Name: 7-O-[2-[[7-(5-methyl-2-prop-1-en-2-ylhex-4-enoxy)-7-oxoheptanoyl]oxymethyl]-3-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxy]propyl] 1-O-(5-methyl-2-prop-1-en-2-ylhex-4-enyl) heptanedioate;molecular hydrogen
• SMILES: C=C(C)C(CC=C(C)C)COC(=O)CCCCCC(=O)OCC(COC(=O)CCCCCC(=O)OCC(CC=C(C)C)C(=C)C)COC(=O)CCC(CCCCCC)OC(=O)NCCN1CCCC1.[H][H]
• InChI: InChI=1S/C55H92N2O12.H2/c1-10-11-12-15-22-49(69-55(63)56-33-36-57-34-20-21-35-57)31-32-54(62)66-39-46(37-64-50(58)23-16-13-18-25-52(60)67-40-47(44(6)7)29-27-42(2)3)38-65-51(59)24-17-14-19-26-53(61)68-41-48(45(8)9)30-28-43(4)5;/h27-28,46-49H,6,8,10-26,29-41H2,1-5,7,9H3,(H,56,63);1H
• InChIKey: IGUDQSIWJVJYPB-UHFFFAOYSA-N
• XLogP: 11.50
• TPSA: 173.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 40
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	975.36
LogP ≤ 5	11.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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 7-O-[2-[[7-(5-methyl-2-prop-1-en-2-ylhex-4-enoxy)-7-oxoheptanoyl]oxymethyl]-3-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxy]propyl] 1-O-(5-methyl-2-prop-1-en-2-ylhex-4-enyl) heptanedioate;molecular hydrogen?

The IUPAC name of 7-O-[2-[[7-(5-methyl-2-prop-1-en-2-ylhex-4-enoxy)-7-oxoheptanoyl]oxymethyl]-3-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxy]propyl] 1-O-(5-methyl-2-prop-1-en-2-ylhex-4-enyl) heptanedioate;molecular hydrogen (CID 176710487) is 7-O-[2-[[7-(5-methyl-2-prop-1-en-2-ylhex-4-enoxy)-7-oxoheptanoyl]oxymethyl]-3-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxy]propyl] 1-O-(5-methyl-2-prop-1-en-2-ylhex-4-enyl) heptanedioate;molecular hydrogen.

What is the SMILES notation for 7-O-[2-[[7-(5-methyl-2-prop-1-en-2-ylhex-4-enoxy)-7-oxoheptanoyl]oxymethyl]-3-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxy]propyl] 1-O-(5-methyl-2-prop-1-en-2-ylhex-4-enyl) heptanedioate;molecular hydrogen?

The canonical SMILES for 7-O-[2-[[7-(5-methyl-2-prop-1-en-2-ylhex-4-enoxy)-7-oxoheptanoyl]oxymethyl]-3-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxy]propyl] 1-O-(5-methyl-2-prop-1-en-2-ylhex-4-enyl) heptanedioate;molecular hydrogen is C=C(C)C(CC=C(C)C)COC(=O)CCCCCC(=O)OCC(COC(=O)CCCCCC(=O)OCC(CC=C(C)C)C(=C)C)COC(=O)CCC(CCCCCC)OC(=O)NCCN1CCCC1.[H][H].

What is the InChIKey of 7-O-[2-[[7-(5-methyl-2-prop-1-en-2-ylhex-4-enoxy)-7-oxoheptanoyl]oxymethyl]-3-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxy]propyl] 1-O-(5-methyl-2-prop-1-en-2-ylhex-4-enyl) heptanedioate;molecular hydrogen?

The InChIKey is IGUDQSIWJVJYPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H92N2O12.H2/c1-10-11-12-15-22-49(69-55(63)56-33-36-57-34-20-21-35-57)31-32-54(62)66-39-46(37-64-50(58)23-16-13-18-25-52(60)67-40-47(44(6)7)29-27-42(2)3)38-65-51(59)24-17-14-19-26-53(61)68-41-48(45(8)9)30-28-43(4)5;/h27-28,46-49H,6,8,10-26,29-41H2,1-5,7,9H3,(H,56,63);1H.

What are the key properties of 7-O-[2-[[7-(5-methyl-2-prop-1-en-2-ylhex-4-enoxy)-7-oxoheptanoyl]oxymethyl]-3-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxy]propyl] 1-O-(5-methyl-2-prop-1-en-2-ylhex-4-enyl) heptanedioate;molecular hydrogen?

7-O-[2-[[7-(5-methyl-2-prop-1-en-2-ylhex-4-enoxy)-7-oxoheptanoyl]oxymethyl]-3-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxy]propyl] 1-O-(5-methyl-2-prop-1-en-2-ylhex-4-enyl) heptanedioate;molecular hydrogen has a molecular weight of 975.36 g/mol, XLogP of 11.50, 40 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 7-O-[2-[[7-(5-methyl-2-prop-1-en-2-ylhex-4-enoxy)-7-oxoheptanoyl]oxymethyl]-3-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxy]propyl] 1-O-(5-methyl-2-prop-1-en-2-ylhex-4-enyl) heptanedioate;molecular hydrogen is sourced from PubChem (CID 176710487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).