(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) prop-2-enoate;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate;oxolane;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2-methylprop-2-enoate

C77H120O19 — CID 160542125

About (3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) prop-2-enoate;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate;oxolane;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2-methylprop-2-enoate

(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) prop-2-enoate;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate;oxolane;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2-methylprop-2-enoate (PubChem CID 160542125) has the molecular formula C77H120O19 and a molecular weight of 1349.79 g/mol. Its IUPAC name is (3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) prop-2-enoate;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate;oxolane;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: (3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) prop-2-enoate;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate;oxolane;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2-methylprop-2-enoate
• PubChem CID: 160542125
• Molecular Formula: C77H120O19
• Molecular Weight: 1349.79 g/mol
• Exact Mass: 1348.84
• IUPAC Name: (3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) prop-2-enoate;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate;oxolane;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2-methylprop-2-enoate
• SMILES: C1CCOC1.C=C(C)C(=O)OC1(C)CC2CCC1C2.C=C(C)C(=O)OC1COC(=O)C1.C=CC(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1(C)CC2CCC1C2.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1COC(=O)C1
• InChI: InChI=1S/C16H26O3.C14H24O2.C13H18O3.C12H18O2.C10H16O4.C8H10O4.C4H8O/c1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;1-5-13(2,3)12(15)16-14(4)9-10-6-7-11(14)8-10;1-2-11(14)16-13-6-9-3-10(7-13)5-12(15,4-9)8-13;1-8(2)11(13)14-12(3)7-9-4-5-10(12)6-9;1-4-10(2,3)9(12)14-7-5-8(11)13-6-7;1-5(2)8(10)12-6-3-7(9)11-4-6;1-2-4-5-3-1/h11-12,18H,4-10H2,1-3H3;10-11H,5-9H2,1-4H3;2,9-10,15H,1,3-8H2;9-10H,1,4-7H2,2-3H3;7H,4-6H2,1-3H3;6H,1,3-4H2,2H3;1-4H2
• InChIKey: QWXRCILNYIEVHM-UHFFFAOYSA-N
• XLogP: 13.58
• TPSA: 260.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 15
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1349.79
LogP ≤ 5	13.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

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 (3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) prop-2-enoate;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate;oxolane;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2-methylprop-2-enoate?

The IUPAC name of (3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) prop-2-enoate;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate;oxolane;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2-methylprop-2-enoate (CID 160542125) is (3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) prop-2-enoate;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate;oxolane;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2-methylprop-2-enoate.

What is the SMILES notation for (3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) prop-2-enoate;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate;oxolane;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2-methylprop-2-enoate?

The canonical SMILES for (3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) prop-2-enoate;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate;oxolane;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2-methylprop-2-enoate is C1CCOC1.C=C(C)C(=O)OC1(C)CC2CCC1C2.C=C(C)C(=O)OC1COC(=O)C1.C=CC(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1(C)CC2CCC1C2.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1COC(=O)C1.

What is the InChIKey of (3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) prop-2-enoate;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate;oxolane;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2-methylprop-2-enoate?

The InChIKey is QWXRCILNYIEVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O3.C14H24O2.C13H18O3.C12H18O2.C10H16O4.C8H10O4.C4H8O/c1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;1-5-13(2,3)12(15)16-14(4)9-10-6-7-11(14)8-10;1-2-11(14)16-13-6-9-3-10(7-13)5-12(15,4-9)8-13;1-8(2)11(13)14-12(3)7-9-4-5-10(12)6-9;1-4-10(2,3)9(12)14-7-5-8(11)13-6-7;1-5(2)8(10)12-6-3-7(9)11-4-6;1-2-4-5-3-1/h11-12,18H,4-10H2,1-3H3;10-11H,5-9H2,1-4H3;2,9-10,15H,1,3-8H2;9-10H,1,4-7H2,2-3H3;7H,4-6H2,1-3H3;6H,1,3-4H2,2H3;1-4H2.

What are the key properties of (3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) prop-2-enoate;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate;oxolane;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2-methylprop-2-enoate?

(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) prop-2-enoate;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate;oxolane;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2-methylprop-2-enoate has a molecular weight of 1349.79 g/mol, XLogP of 13.58, 15 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) prop-2-enoate;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate;oxolane;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 160542125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).