4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-methylprop-2-enoate;1-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl acetate

C30H46O5 — CID 143448437

About 4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-methylprop-2-enoate;1-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl acetate

4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-methylprop-2-enoate;1-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl acetate (PubChem CID 143448437) has the molecular formula C30H46O5 and a molecular weight of 486.69 g/mol. Its IUPAC name is 4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-methylprop-2-enoate;1-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl acetate.

Molecular Properties

• Compound Name: 4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-methylprop-2-enoate;1-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl acetate
• PubChem CID: 143448437
• Molecular Formula: C30H46O5
• Molecular Weight: 486.69 g/mol
• Exact Mass: 486.33
• IUPAC Name: 4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-methylprop-2-enoate;1-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl acetate
• SMILES: C=C(C)C(=O)OC1CC2CC1C1C3CCC(C3)C21.CC(=O)OC(C)OC1C2(C)CCC(C2)C1(C)C
• InChI: InChI=1S/C16H22O2.C14H24O3/c1-8(2)16(17)18-13-7-11-6-12(13)15-10-4-3-9(5-10)14(11)15;1-9(15)16-10(2)17-12-13(3,4)11-6-7-14(12,5)8-11/h9-15H,1,3-7H2,2H3;10-12H,6-8H2,1-5H3
• InChIKey: QLXJEHBCWZZOPS-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.69
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-methylprop-2-enoate;1-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl acetate?

The IUPAC name of 4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-methylprop-2-enoate;1-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl acetate (CID 143448437) is 4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-methylprop-2-enoate;1-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl acetate.

What is the SMILES notation for 4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-methylprop-2-enoate;1-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl acetate?

The canonical SMILES for 4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-methylprop-2-enoate;1-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl acetate is C=C(C)C(=O)OC1CC2CC1C1C3CCC(C3)C21.CC(=O)OC(C)OC1C2(C)CCC(C2)C1(C)C.

What is the InChIKey of 4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-methylprop-2-enoate;1-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl acetate?

The InChIKey is QLXJEHBCWZZOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2.C14H24O3/c1-8(2)16(17)18-13-7-11-6-12(13)15-10-4-3-9(5-10)14(11)15;1-9(15)16-10(2)17-12-13(3,4)11-6-7-14(12,5)8-11/h9-15H,1,3-7H2,2H3;10-12H,6-8H2,1-5H3.

What are the key properties of 4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-methylprop-2-enoate;1-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl acetate?

4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-methylprop-2-enoate;1-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl acetate has a molecular weight of 486.69 g/mol, XLogP of 6.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-methylprop-2-enoate;1-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl acetate is sourced from PubChem (CID 143448437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).