(2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate

C41H56O10 — CID 159656435

IUPAC(2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate
SMILESC=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)OC1C2CC3C(=O)OC1C3O2
InChIInChI=1S/C16H24O2.C14H20O3.C11H12O5/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;1-4(2)10(12)15-8-6-3-5-7(14-6)9(8)16-11(5)13/h11-14H,2,4-9H2,1,3H3;10-11,16H,1,3-8H2,2H3;5-9H,1,3H2,2H3
InChIKeyMSFWFDOFQFXWHW-UHFFFAOYSA-N
MW708.89 g/mol
LogP6.09
Rot. Bonds7

About (2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate

(2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate (PubChem CID 159656435) has the molecular formula C41H56O10 and a molecular weight of 708.89 g/mol. Its IUPAC name is (2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-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-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate
PubChem CID159656435
Molecular FormulaC41H56O10
Molecular Weight708.89 g/mol
Exact Mass708.39
IUPAC Name(2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate
SMILESC=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)OC1C2CC3C(=O)OC1C3O2
InChIInChI=1S/C16H24O2.C14H20O3.C11H12O5/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;1-4(2)10(12)15-8-6-3-5-7(14-6)9(8)16-11(5)13/h11-14H,2,4-9H2,1,3H3;10-11,16H,1,3-8H2,2H3;5-9H,1,3H2,2H3
InChIKeyMSFWFDOFQFXWHW-UHFFFAOYSA-N
XLogP6.09
TPSA134.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.89
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-ethyl-2-adamantyl) 2-methylprop-2-enoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-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-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate (CID 159656435) is (2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-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-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-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-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-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)OC1C2CC3C(=O)OC1C3O2.
What is the InChIKey of (2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate?
The InChIKey is MSFWFDOFQFXWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2.C14H20O3.C11H12O5/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;1-4(2)10(12)15-8-6-3-5-7(14-6)9(8)16-11(5)13/h11-14H,2,4-9H2,1,3H3;10-11,16H,1,3-8H2,2H3;5-9H,1,3H2,2H3.
What are the key properties of (2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate?
(2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate has a molecular weight of 708.89 g/mol, XLogP of 6.09, 7 rotatable bonds, 1 hydrogen bond donors, and 10 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-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 159656435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).