2-acetyloxy-5,9-dimethyl-15-(2-methylbut-2-enoyloxy)-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

C27H38O6 — CID 162896313

About 2-acetyloxy-5,9-dimethyl-15-(2-methylbut-2-enoyloxy)-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

2-acetyloxy-5,9-dimethyl-15-(2-methylbut-2-enoyloxy)-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid (PubChem CID 162896313) has the molecular formula C27H38O6 and a molecular weight of 458.60 g/mol. Its IUPAC name is 2-acetyloxy-5,9-dimethyl-15-(2-methylbut-2-enoyloxy)-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-acetyloxy-5,9-dimethyl-15-(2-methylbut-2-enoyloxy)-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
• PubChem CID: 162896313
• Molecular Formula: C27H38O6
• Molecular Weight: 458.60 g/mol
• Exact Mass: 458.27
• IUPAC Name: 2-acetyloxy-5,9-dimethyl-15-(2-methylbut-2-enoyloxy)-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
• SMILES: C=C1C2CCC3C4(C)CCCC(C)(C(=O)O)C4CC(OC(C)=O)C3(C2)C1OC(=O)C(C)=CC
• InChI: InChI=1S/C27H38O6/c1-7-15(2)23(29)33-22-16(3)18-9-10-19-25(5)11-8-12-26(6,24(30)31)20(25)13-21(32-17(4)28)27(19,22)14-18/h7,18-22H,3,8-14H2,1-2,4-6H3,(H,30,31)
• InChIKey: WYQWNPMIEPGRRO-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 89.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.60
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxy-5,9-dimethyl-15-(2-methylbut-2-enoyloxy)-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?

The IUPAC name of 2-acetyloxy-5,9-dimethyl-15-(2-methylbut-2-enoyloxy)-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid (CID 162896313) is 2-acetyloxy-5,9-dimethyl-15-(2-methylbut-2-enoyloxy)-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid.

What is the SMILES notation for 2-acetyloxy-5,9-dimethyl-15-(2-methylbut-2-enoyloxy)-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?

The canonical SMILES for 2-acetyloxy-5,9-dimethyl-15-(2-methylbut-2-enoyloxy)-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid is C=C1C2CCC3C4(C)CCCC(C)(C(=O)O)C4CC(OC(C)=O)C3(C2)C1OC(=O)C(C)=CC.

What is the InChIKey of 2-acetyloxy-5,9-dimethyl-15-(2-methylbut-2-enoyloxy)-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?

The InChIKey is WYQWNPMIEPGRRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38O6/c1-7-15(2)23(29)33-22-16(3)18-9-10-19-25(5)11-8-12-26(6,24(30)31)20(25)13-21(32-17(4)28)27(19,22)14-18/h7,18-22H,3,8-14H2,1-2,4-6H3,(H,30,31).

What are the key properties of 2-acetyloxy-5,9-dimethyl-15-(2-methylbut-2-enoyloxy)-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?

2-acetyloxy-5,9-dimethyl-15-(2-methylbut-2-enoyloxy)-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid has a molecular weight of 458.60 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetyloxy-5,9-dimethyl-15-(2-methylbut-2-enoyloxy)-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid is sourced from PubChem (CID 162896313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).