(2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(5-oxooxolan-3-yl) 2-methylprop-2-enoate

C38H54O9 — CID 157318547

About (2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(5-oxooxolan-3-yl) 2-methylprop-2-enoate

(2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(5-oxooxolan-3-yl) 2-methylprop-2-enoate (PubChem CID 157318547) has the molecular formula C38H54O9 and a molecular weight of 654.84 g/mol. Its IUPAC name is (2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(5-oxooxolan-3-yl) 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: (2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(5-oxooxolan-3-yl) 2-methylprop-2-enoate
• PubChem CID: 157318547
• Molecular Formula: C38H54O9
• Molecular Weight: 654.84 g/mol
• Exact Mass: 654.38
• IUPAC Name: (2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(5-oxooxolan-3-yl) 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OC1(CC)C2CC3CC(C2)CC1C3.C=C(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.C=C(C)C(=O)OC1COC(=O)C1
• InChI: InChI=1S/C16H24O2.C14H20O3.C8H10O4/c1-4-16(18-15(17)10(2)3)13-6-11-5-12(8-13)9-14(16)7-11;1-9(2)12(15)17-14-6-10-3-11(7-14)5-13(16,4-10)8-14;1-5(2)8(10)12-6-3-7(9)11-4-6/h11-14H,2,4-9H2,1,3H3;10-11,16H,1,3-8H2,2H3;6H,1,3-4H2,2H3
• InChIKey: BDWVYGBKBFQYCK-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 125.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.84
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(5-oxooxolan-3-yl) 2-methylprop-2-enoate?

The IUPAC name of (2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(5-oxooxolan-3-yl) 2-methylprop-2-enoate (CID 157318547) is (2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(5-oxooxolan-3-yl) 2-methylprop-2-enoate.

What is the SMILES notation for (2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(5-oxooxolan-3-yl) 2-methylprop-2-enoate?

The canonical SMILES for (2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(5-oxooxolan-3-yl) 2-methylprop-2-enoate is C=C(C)C(=O)OC1(CC)C2CC3CC(C2)CC1C3.C=C(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.C=C(C)C(=O)OC1COC(=O)C1.

What is the InChIKey of (2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(5-oxooxolan-3-yl) 2-methylprop-2-enoate?

The InChIKey is BDWVYGBKBFQYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2.C14H20O3.C8H10O4/c1-4-16(18-15(17)10(2)3)13-6-11-5-12(8-13)9-14(16)7-11;1-9(2)12(15)17-14-6-10-3-11(7-14)5-13(16,4-10)8-14;1-5(2)8(10)12-6-3-7(9)11-4-6/h11-14H,2,4-9H2,1,3H3;10-11,16H,1,3-8H2,2H3;6H,1,3-4H2,2H3.

What are the key properties of (2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(5-oxooxolan-3-yl) 2-methylprop-2-enoate?

(2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(5-oxooxolan-3-yl) 2-methylprop-2-enoate has a molecular weight of 654.84 g/mol, XLogP of 6.32, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(5-oxooxolan-3-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 157318547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).