8-(1-adamantyloxycarbonyl)-6-(3-methoxy-2,2-dimethyl-3-oxopropyl)-8-methyldecanoic acid;8-methyl-6-[2-methyl-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]butyl]-13-(oxan-2-yloxy)-13-oxotridecanoic acid

C63H106O13 — CID 91551546

About 8-(1-adamantyloxycarbonyl)-6-(3-methoxy-2,2-dimethyl-3-oxopropyl)-8-methyldecanoic acid;8-methyl-6-[2-methyl-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]butyl]-13-(oxan-2-yloxy)-13-oxotridecanoic acid

8-(1-adamantyloxycarbonyl)-6-(3-methoxy-2,2-dimethyl-3-oxopropyl)-8-methyldecanoic acid;8-methyl-6-[2-methyl-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]butyl]-13-(oxan-2-yloxy)-13-oxotridecanoic acid (PubChem CID 91551546) has the molecular formula C63H106O13 and a molecular weight of 1071.53 g/mol. Its IUPAC name is 8-(1-adamantyloxycarbonyl)-6-(3-methoxy-2,2-dimethyl-3-oxopropyl)-8-methyldecanoic acid;8-methyl-6-[2-methyl-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]butyl]-13-(oxan-2-yloxy)-13-oxotridecanoic acid.

Molecular Properties

• Compound Name: 8-(1-adamantyloxycarbonyl)-6-(3-methoxy-2,2-dimethyl-3-oxopropyl)-8-methyldecanoic acid;8-methyl-6-[2-methyl-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]butyl]-13-(oxan-2-yloxy)-13-oxotridecanoic acid
• PubChem CID: 91551546
• Molecular Formula: C63H106O13
• Molecular Weight: 1071.53 g/mol
• Exact Mass: 1070.76
• IUPAC Name: 8-(1-adamantyloxycarbonyl)-6-(3-methoxy-2,2-dimethyl-3-oxopropyl)-8-methyldecanoic acid;8-methyl-6-[2-methyl-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]butyl]-13-(oxan-2-yloxy)-13-oxotridecanoic acid
• SMILES: CCC(C)(CC(CCCCC(=O)O)CC(C)(C)C(=O)OC)C(=O)OC12CC3CC(CC(C3)C1)C2.CCC(C)(CC(CCCCC(=O)O)CC(C)CCCCC(=O)OC1CCCCO1)C(=O)OC1CC2CCC1(C)C2(C)C
• InChI: InChI=1S/C35H60O7.C28H46O6/c1-7-34(5,32(39)41-28-23-27-19-20-35(28,6)33(27,3)4)24-26(15-9-10-16-29(36)37)22-25(2)14-8-11-17-30(38)42-31-18-12-13-21-40-31;1-6-27(4,25(32)34-28-16-20-11-21(17-28)13-22(12-20)18-28)15-19(9-7-8-10-23(29)30)14-26(2,3)24(31)33-5/h25-28,31H,7-24H2,1-6H3,(H,36,37);19-22H,6-18H2,1-5H3,(H,29,30)
• InChIKey: JSCAHJILSCLODA-UHFFFAOYSA-N
• XLogP: 14.62
• TPSA: 189.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 31
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1071.53
LogP ≤ 5	14.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-(1-adamantyloxycarbonyl)-6-(3-methoxy-2,2-dimethyl-3-oxopropyl)-8-methyldecanoic acid;8-methyl-6-[2-methyl-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]butyl]-13-(oxan-2-yloxy)-13-oxotridecanoic acid?

The IUPAC name of 8-(1-adamantyloxycarbonyl)-6-(3-methoxy-2,2-dimethyl-3-oxopropyl)-8-methyldecanoic acid;8-methyl-6-[2-methyl-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]butyl]-13-(oxan-2-yloxy)-13-oxotridecanoic acid (CID 91551546) is 8-(1-adamantyloxycarbonyl)-6-(3-methoxy-2,2-dimethyl-3-oxopropyl)-8-methyldecanoic acid;8-methyl-6-[2-methyl-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]butyl]-13-(oxan-2-yloxy)-13-oxotridecanoic acid.

What is the SMILES notation for 8-(1-adamantyloxycarbonyl)-6-(3-methoxy-2,2-dimethyl-3-oxopropyl)-8-methyldecanoic acid;8-methyl-6-[2-methyl-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]butyl]-13-(oxan-2-yloxy)-13-oxotridecanoic acid?

The canonical SMILES for 8-(1-adamantyloxycarbonyl)-6-(3-methoxy-2,2-dimethyl-3-oxopropyl)-8-methyldecanoic acid;8-methyl-6-[2-methyl-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]butyl]-13-(oxan-2-yloxy)-13-oxotridecanoic acid is CCC(C)(CC(CCCCC(=O)O)CC(C)(C)C(=O)OC)C(=O)OC12CC3CC(CC(C3)C1)C2.CCC(C)(CC(CCCCC(=O)O)CC(C)CCCCC(=O)OC1CCCCO1)C(=O)OC1CC2CCC1(C)C2(C)C.

What is the InChIKey of 8-(1-adamantyloxycarbonyl)-6-(3-methoxy-2,2-dimethyl-3-oxopropyl)-8-methyldecanoic acid;8-methyl-6-[2-methyl-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]butyl]-13-(oxan-2-yloxy)-13-oxotridecanoic acid?

The InChIKey is JSCAHJILSCLODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H60O7.C28H46O6/c1-7-34(5,32(39)41-28-23-27-19-20-35(28,6)33(27,3)4)24-26(15-9-10-16-29(36)37)22-25(2)14-8-11-17-30(38)42-31-18-12-13-21-40-31;1-6-27(4,25(32)34-28-16-20-11-21(17-28)13-22(12-20)18-28)15-19(9-7-8-10-23(29)30)14-26(2,3)24(31)33-5/h25-28,31H,7-24H2,1-6H3,(H,36,37);19-22H,6-18H2,1-5H3,(H,29,30).

What are the key properties of 8-(1-adamantyloxycarbonyl)-6-(3-methoxy-2,2-dimethyl-3-oxopropyl)-8-methyldecanoic acid;8-methyl-6-[2-methyl-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]butyl]-13-(oxan-2-yloxy)-13-oxotridecanoic acid?

8-(1-adamantyloxycarbonyl)-6-(3-methoxy-2,2-dimethyl-3-oxopropyl)-8-methyldecanoic acid;8-methyl-6-[2-methyl-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]butyl]-13-(oxan-2-yloxy)-13-oxotridecanoic acid has a molecular weight of 1071.53 g/mol, XLogP of 14.62, 31 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(1-adamantyloxycarbonyl)-6-(3-methoxy-2,2-dimethyl-3-oxopropyl)-8-methyldecanoic acid;8-methyl-6-[2-methyl-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]butyl]-13-(oxan-2-yloxy)-13-oxotridecanoic acid is sourced from PubChem (CID 91551546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).