2-(1-adamantyl)propan-2-yl 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;(1-propan-2-ylcyclopentyl) 2-methylprop-2-enoate

C41H60O8 — CID 159866438

IUPAC2-(1-adamantyl)propan-2-yl 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;(1-propan-2-ylcyclopentyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2.C=C(C)C(=O)OC1(C(C)C)CCCC1.C=C(C)C(=O)OC1C2CC3C(=O)OC1C3C2
InChIInChI=1S/C17H26O2.C12H14O4.C12H20O2/c1-11(2)15(18)19-16(3,4)17-8-12-5-13(9-17)7-14(6-12)10-17;1-5(2)11(13)15-9-6-3-7-8(4-6)12(14)16-10(7)9;1-9(2)11(13)14-12(10(3)4)7-5-6-8-12/h12-14H,1,5-10H2,2-4H3;6-10H,1,3-4H2,2H3;10H,1,5-8H2,2-4H3
InChIKeyNRUBPVQADIYMFN-UHFFFAOYSA-N
MW680.92 g/mol
LogP8.23
Rot. Bonds8

About 2-(1-adamantyl)propan-2-yl 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;(1-propan-2-ylcyclopentyl) 2-methylprop-2-enoate

2-(1-adamantyl)propan-2-yl 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;(1-propan-2-ylcyclopentyl) 2-methylprop-2-enoate (PubChem CID 159866438) has the molecular formula C41H60O8 and a molecular weight of 680.92 g/mol. Its IUPAC name is 2-(1-adamantyl)propan-2-yl 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;(1-propan-2-ylcyclopentyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-(1-adamantyl)propan-2-yl 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;(1-propan-2-ylcyclopentyl) 2-methylprop-2-enoate
PubChem CID159866438
Molecular FormulaC41H60O8
Molecular Weight680.92 g/mol
Exact Mass680.43
IUPAC Name2-(1-adamantyl)propan-2-yl 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;(1-propan-2-ylcyclopentyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2.C=C(C)C(=O)OC1(C(C)C)CCCC1.C=C(C)C(=O)OC1C2CC3C(=O)OC1C3C2
InChIInChI=1S/C17H26O2.C12H14O4.C12H20O2/c1-11(2)15(18)19-16(3,4)17-8-12-5-13(9-17)7-14(6-12)10-17;1-5(2)11(13)15-9-6-3-7-8(4-6)12(14)16-10(7)9;1-9(2)11(13)14-12(10(3)4)7-5-6-8-12/h12-14H,1,5-10H2,2-4H3;6-10H,1,3-4H2,2H3;10H,1,5-8H2,2-4H3
InChIKeyNRUBPVQADIYMFN-UHFFFAOYSA-N
XLogP8.23
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.92
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)propan-2-yl 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;(1-propan-2-ylcyclopentyl) 2-methylprop-2-enoate?
The IUPAC name of 2-(1-adamantyl)propan-2-yl 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;(1-propan-2-ylcyclopentyl) 2-methylprop-2-enoate (CID 159866438) is 2-(1-adamantyl)propan-2-yl 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;(1-propan-2-ylcyclopentyl) 2-methylprop-2-enoate.
What is the SMILES notation for 2-(1-adamantyl)propan-2-yl 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;(1-propan-2-ylcyclopentyl) 2-methylprop-2-enoate?
The canonical SMILES for 2-(1-adamantyl)propan-2-yl 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;(1-propan-2-ylcyclopentyl) 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2.C=C(C)C(=O)OC1(C(C)C)CCCC1.C=C(C)C(=O)OC1C2CC3C(=O)OC1C3C2.
What is the InChIKey of 2-(1-adamantyl)propan-2-yl 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;(1-propan-2-ylcyclopentyl) 2-methylprop-2-enoate?
The InChIKey is NRUBPVQADIYMFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O2.C12H14O4.C12H20O2/c1-11(2)15(18)19-16(3,4)17-8-12-5-13(9-17)7-14(6-12)10-17;1-5(2)11(13)15-9-6-3-7-8(4-6)12(14)16-10(7)9;1-9(2)11(13)14-12(10(3)4)7-5-6-8-12/h12-14H,1,5-10H2,2-4H3;6-10H,1,3-4H2,2H3;10H,1,5-8H2,2-4H3.
What are the key properties of 2-(1-adamantyl)propan-2-yl 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;(1-propan-2-ylcyclopentyl) 2-methylprop-2-enoate?
2-(1-adamantyl)propan-2-yl 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;(1-propan-2-ylcyclopentyl) 2-methylprop-2-enoate has a molecular weight of 680.92 g/mol, XLogP of 8.23, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)propan-2-yl 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;(1-propan-2-ylcyclopentyl) 2-methylprop-2-enoate is sourced from PubChem (CID 159866438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).