1-adamantyl 2-methylprop-2-enoate;tert-butyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid

C26H40O6 — CID 131721837

IUPAC1-adamantyl 2-methylprop-2-enoate;tert-butyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.C=C(C)C(=O)OC(C)(C)C.C=C(C)C(=O)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H20O2.C8H14O2.C4H6O2/c1-9(2)13(15)16-14-6-10-3-11(7-14)5-12(4-10)8-14;1-6(2)7(9)10-8(3,4)5;1-3(2)4(5)6/h10-12H,1,3-8H2,2H3;1H2,2-5H3;1H2,2H3,(H,5,6)
InChIKeyUMXRAIIVEWGINB-UHFFFAOYSA-N
MW448.60 g/mol
LogP5.63
Rot. Bonds4

About 1-adamantyl 2-methylprop-2-enoate;tert-butyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid

1-adamantyl 2-methylprop-2-enoate;tert-butyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid (PubChem CID 131721837) has the molecular formula C26H40O6 and a molecular weight of 448.60 g/mol. Its IUPAC name is 1-adamantyl 2-methylprop-2-enoate;tert-butyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid.

Molecular Properties

Compound Name1-adamantyl 2-methylprop-2-enoate;tert-butyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
PubChem CID131721837
Molecular FormulaC26H40O6
Molecular Weight448.60 g/mol
Exact Mass448.28
IUPAC Name1-adamantyl 2-methylprop-2-enoate;tert-butyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.C=C(C)C(=O)OC(C)(C)C.C=C(C)C(=O)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H20O2.C8H14O2.C4H6O2/c1-9(2)13(15)16-14-6-10-3-11(7-14)5-12(4-10)8-14;1-6(2)7(9)10-8(3,4)5;1-3(2)4(5)6/h10-12H,1,3-8H2,2H3;1H2,2-5H3;1H2,2H3,(H,5,6)
InChIKeyUMXRAIIVEWGINB-UHFFFAOYSA-N
XLogP5.63
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.60
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-adamantyl 2-methylprop-2-enoate;tert-butyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid?
The IUPAC name of 1-adamantyl 2-methylprop-2-enoate;tert-butyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid (CID 131721837) is 1-adamantyl 2-methylprop-2-enoate;tert-butyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid.
What is the SMILES notation for 1-adamantyl 2-methylprop-2-enoate;tert-butyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid?
The canonical SMILES for 1-adamantyl 2-methylprop-2-enoate;tert-butyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid is C=C(C)C(=O)O.C=C(C)C(=O)OC(C)(C)C.C=C(C)C(=O)OC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-adamantyl 2-methylprop-2-enoate;tert-butyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid?
The InChIKey is UMXRAIIVEWGINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2.C8H14O2.C4H6O2/c1-9(2)13(15)16-14-6-10-3-11(7-14)5-12(4-10)8-14;1-6(2)7(9)10-8(3,4)5;1-3(2)4(5)6/h10-12H,1,3-8H2,2H3;1H2,2-5H3;1H2,2H3,(H,5,6).
What are the key properties of 1-adamantyl 2-methylprop-2-enoate;tert-butyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid?
1-adamantyl 2-methylprop-2-enoate;tert-butyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid has a molecular weight of 448.60 g/mol, XLogP of 5.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl 2-methylprop-2-enoate;tert-butyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid is sourced from PubChem (CID 131721837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).