1-adamantylmethoxymethyl 6-[(2Z)-2-ethylidene-4,4-dimethylpentanoyl]oxybicyclo[2.2.1]heptane-2-carboxylate

C29H44O5 — CID 173487579

About 1-adamantylmethoxymethyl 6-[(2Z)-2-ethylidene-4,4-dimethylpentanoyl]oxybicyclo[2.2.1]heptane-2-carboxylate

1-adamantylmethoxymethyl 6-[(2Z)-2-ethylidene-4,4-dimethylpentanoyl]oxybicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 173487579) has the molecular formula C29H44O5 and a molecular weight of 472.67 g/mol. Its IUPAC name is 1-adamantylmethoxymethyl 6-[(2Z)-2-ethylidene-4,4-dimethylpentanoyl]oxybicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: 1-adamantylmethoxymethyl 6-[(2Z)-2-ethylidene-4,4-dimethylpentanoyl]oxybicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 173487579
• Molecular Formula: C29H44O5
• Molecular Weight: 472.67 g/mol
• Exact Mass: 472.32
• IUPAC Name: 1-adamantylmethoxymethyl 6-[(2Z)-2-ethylidene-4,4-dimethylpentanoyl]oxybicyclo[2.2.1]heptane-2-carboxylate
• SMILES: C/C=C(/CC(C)(C)C)C(=O)OC1CC2CC(C(=O)OCOCC34CC5CC(CC(C5)C3)C4)C1C2
• InChI: InChI=1S/C29H44O5/c1-5-22(15-28(2,3)4)26(30)34-25-11-18-9-23(25)24(10-18)27(31)33-17-32-16-29-12-19-6-20(13-29)8-21(7-19)14-29/h5,18-21,23-25H,6-17H2,1-4H3/b22-5-
• InChIKey: XLWUBCKFBWSHCW-IOMHPIHLSA-N
• XLogP: 6.06
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.67
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 1-adamantylmethoxymethyl 6-[(2Z)-2-ethylidene-4,4-dimethylpentanoyl]oxybicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of 1-adamantylmethoxymethyl 6-[(2Z)-2-ethylidene-4,4-dimethylpentanoyl]oxybicyclo[2.2.1]heptane-2-carboxylate (CID 173487579) is 1-adamantylmethoxymethyl 6-[(2Z)-2-ethylidene-4,4-dimethylpentanoyl]oxybicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for 1-adamantylmethoxymethyl 6-[(2Z)-2-ethylidene-4,4-dimethylpentanoyl]oxybicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for 1-adamantylmethoxymethyl 6-[(2Z)-2-ethylidene-4,4-dimethylpentanoyl]oxybicyclo[2.2.1]heptane-2-carboxylate is C/C=C(/CC(C)(C)C)C(=O)OC1CC2CC(C(=O)OCOCC34CC5CC(CC(C5)C3)C4)C1C2.

What is the InChIKey of 1-adamantylmethoxymethyl 6-[(2Z)-2-ethylidene-4,4-dimethylpentanoyl]oxybicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is XLWUBCKFBWSHCW-IOMHPIHLSA-N. The full InChI is InChI=1S/C29H44O5/c1-5-22(15-28(2,3)4)26(30)34-25-11-18-9-23(25)24(10-18)27(31)33-17-32-16-29-12-19-6-20(13-29)8-21(7-19)14-29/h5,18-21,23-25H,6-17H2,1-4H3/b22-5-.

What are the key properties of 1-adamantylmethoxymethyl 6-[(2Z)-2-ethylidene-4,4-dimethylpentanoyl]oxybicyclo[2.2.1]heptane-2-carboxylate?

1-adamantylmethoxymethyl 6-[(2Z)-2-ethylidene-4,4-dimethylpentanoyl]oxybicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 472.67 g/mol, XLogP of 6.06, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-adamantylmethoxymethyl 6-[(2Z)-2-ethylidene-4,4-dimethylpentanoyl]oxybicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 173487579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).