acetic acid;1,13-dimethyl-10-(3-methylbut-2-enyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol

C21H31NO3 — CID 172863882

About acetic acid;1,13-dimethyl-10-(3-methylbut-2-enyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol

acetic acid;1,13-dimethyl-10-(3-methylbut-2-enyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol (PubChem CID 172863882) has the molecular formula C21H31NO3 and a molecular weight of 345.48 g/mol. Its IUPAC name is acetic acid;1,13-dimethyl-10-(3-methylbut-2-enyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol.

Molecular Properties

• Compound Name: acetic acid;1,13-dimethyl-10-(3-methylbut-2-enyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
• PubChem CID: 172863882
• Molecular Formula: C21H31NO3
• Molecular Weight: 345.48 g/mol
• Exact Mass: 345.23
• IUPAC Name: acetic acid;1,13-dimethyl-10-(3-methylbut-2-enyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
• SMILES: CC(=O)O.CC(C)=CCN1CCC2(C)c3cc(O)ccc3CC1C2C
• InChI: InChI=1S/C19H27NO.C2H4O2/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19;1-2(3)4/h5-7,12,14,18,21H,8-11H2,1-4H3;1H3,(H,3,4)
• InChIKey: ZSJRKTHYEVAUEN-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 60.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	345.48
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetic acid;1,13-dimethyl-10-(3-methylbut-2-enyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol?

The IUPAC name of acetic acid;1,13-dimethyl-10-(3-methylbut-2-enyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol (CID 172863882) is acetic acid;1,13-dimethyl-10-(3-methylbut-2-enyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol.

What is the SMILES notation for acetic acid;1,13-dimethyl-10-(3-methylbut-2-enyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol?

The canonical SMILES for acetic acid;1,13-dimethyl-10-(3-methylbut-2-enyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol is CC(=O)O.CC(C)=CCN1CCC2(C)c3cc(O)ccc3CC1C2C.

What is the InChIKey of acetic acid;1,13-dimethyl-10-(3-methylbut-2-enyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol?

The InChIKey is ZSJRKTHYEVAUEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO.C2H4O2/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19;1-2(3)4/h5-7,12,14,18,21H,8-11H2,1-4H3;1H3,(H,3,4).

What are the key properties of acetic acid;1,13-dimethyl-10-(3-methylbut-2-enyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol?

acetic acid;1,13-dimethyl-10-(3-methylbut-2-enyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol has a molecular weight of 345.48 g/mol, XLogP of 3.97, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;1,13-dimethyl-10-(3-methylbut-2-enyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol is sourced from PubChem (CID 172863882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).