2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane;2-methylbutanoic acid;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate

C30H52O4 — CID 158197480

About 2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane;2-methylbutanoic acid;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate

2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane;2-methylbutanoic acid;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate (PubChem CID 158197480) has the molecular formula C30H52O4 and a molecular weight of 476.74 g/mol. Its IUPAC name is 2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane;2-methylbutanoic acid;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate.

Molecular Properties

• Compound Name: 2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane;2-methylbutanoic acid;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate
• PubChem CID: 158197480
• Molecular Formula: C30H52O4
• Molecular Weight: 476.74 g/mol
• Exact Mass: 476.39
• IUPAC Name: 2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane;2-methylbutanoic acid;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate
• SMILES: C=C1C2CCC(C2)C1(C)C.CCC(C)C(=O)O.CCC(C)C(=O)OC1CC2CCC1(C)C2(C)C
• InChI: InChI=1S/C15H26O2.C10H16.C5H10O2/c1-6-10(2)13(16)17-12-9-11-7-8-15(12,5)14(11,3)4;1-7-8-4-5-9(6-8)10(7,2)3;1-3-4(2)5(6)7/h10-12H,6-9H2,1-5H3;8-9H,1,4-6H2,2-3H3;4H,3H2,1-2H3,(H,6,7)
• InChIKey: GAMZWHGJSNKJSC-UHFFFAOYSA-N
• XLogP: 7.91
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.74
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	1
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 2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane;2-methylbutanoic acid;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate?

The IUPAC name of 2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane;2-methylbutanoic acid;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate (CID 158197480) is 2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane;2-methylbutanoic acid;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate.

What is the SMILES notation for 2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane;2-methylbutanoic acid;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate?

The canonical SMILES for 2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane;2-methylbutanoic acid;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate is C=C1C2CCC(C2)C1(C)C.CCC(C)C(=O)O.CCC(C)C(=O)OC1CC2CCC1(C)C2(C)C.

What is the InChIKey of 2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane;2-methylbutanoic acid;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate?

The InChIKey is GAMZWHGJSNKJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O2.C10H16.C5H10O2/c1-6-10(2)13(16)17-12-9-11-7-8-15(12,5)14(11,3)4;1-7-8-4-5-9(6-8)10(7,2)3;1-3-4(2)5(6)7/h10-12H,6-9H2,1-5H3;8-9H,1,4-6H2,2-3H3;4H,3H2,1-2H3,(H,6,7).

What are the key properties of 2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane;2-methylbutanoic acid;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate?

2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane;2-methylbutanoic acid;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate has a molecular weight of 476.74 g/mol, XLogP of 7.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane;2-methylbutanoic acid;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate is sourced from PubChem (CID 158197480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).