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

C38H54O9 — CID 86588294

IUPAC(2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(2-oxooxolan-3-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)OC1CCOC1=O
InChIInChI=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)7(9)12-6-3-4-11-8(6)10/h11-14H,2,4-9H2,1,3H3;10-11,16H,1,3-8H2,2H3;6H,1,3-4H2,2H3
InChIKeyXHJOIKZKYRZLRQ-UHFFFAOYSA-N
MW654.84 g/mol
LogP6.32
Rot. Bonds7

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

(2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate (PubChem CID 86588294) 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;(2-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;(2-oxooxolan-3-yl) 2-methylprop-2-enoate
PubChem CID86588294
Molecular FormulaC38H54O9
Molecular Weight654.84 g/mol
Exact Mass654.38
IUPAC Name(2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(2-oxooxolan-3-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)OC1CCOC1=O
InChIInChI=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)7(9)12-6-3-4-11-8(6)10/h11-14H,2,4-9H2,1,3H3;10-11,16H,1,3-8H2,2H3;6H,1,3-4H2,2H3
InChIKeyXHJOIKZKYRZLRQ-UHFFFAOYSA-N
XLogP6.32
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.84
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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;(2-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;(2-oxooxolan-3-yl) 2-methylprop-2-enoate (CID 86588294) is (2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(2-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;(2-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;(2-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)OC1CCOC1=O.
What is the InChIKey of (2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate?
The InChIKey is XHJOIKZKYRZLRQ-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)7(9)12-6-3-4-11-8(6)10/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;(2-oxooxolan-3-yl) 2-methylprop-2-enoate?
(2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(2-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;(2-oxooxolan-3-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 86588294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).