2-(2-methylprop-2-enoyloxy)acetic acid;3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylic acid

C21H28O8 — CID 160863991

IUPAC2-(2-methylprop-2-enoyloxy)acetic acid;3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylic acid
SMILESC=C(C)C(=O)OC12CC3CC(C1)CC(C(=O)O)(C3)C2.C=C(C)C(=O)OCC(=O)O
InChIInChI=1S/C15H20O4.C6H8O4/c1-9(2)12(16)19-15-6-10-3-11(7-15)5-14(4-10,8-15)13(17)18;1-4(2)6(9)10-3-5(7)8/h10-11H,1,3-8H2,2H3,(H,17,18);1,3H2,2H3,(H,7,8)
InChIKeySKWALBXERBXVQE-UHFFFAOYSA-N
MW408.45 g/mol
LogP2.72
Rot. Bonds6

About 2-(2-methylprop-2-enoyloxy)acetic acid;3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylic acid

2-(2-methylprop-2-enoyloxy)acetic acid;3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylic acid (PubChem CID 160863991) has the molecular formula C21H28O8 and a molecular weight of 408.45 g/mol. Its IUPAC name is 2-(2-methylprop-2-enoyloxy)acetic acid;3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylic acid.

Molecular Properties

Compound Name2-(2-methylprop-2-enoyloxy)acetic acid;3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylic acid
PubChem CID160863991
Molecular FormulaC21H28O8
Molecular Weight408.45 g/mol
Exact Mass408.18
IUPAC Name2-(2-methylprop-2-enoyloxy)acetic acid;3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylic acid
SMILESC=C(C)C(=O)OC12CC3CC(C1)CC(C(=O)O)(C3)C2.C=C(C)C(=O)OCC(=O)O
InChIInChI=1S/C15H20O4.C6H8O4/c1-9(2)12(16)19-15-6-10-3-11(7-15)5-14(4-10,8-15)13(17)18;1-4(2)6(9)10-3-5(7)8/h10-11H,1,3-8H2,2H3,(H,17,18);1,3H2,2H3,(H,7,8)
InChIKeySKWALBXERBXVQE-UHFFFAOYSA-N
XLogP2.72
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-Carbomethoxy-3-adamantyl methacrylate
CID 21996777
[2-[2-[Difluoro-(3-hydroxy-1-adamantyl)methoxy]-2-oxoethoxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 66853746
2-(2-Methylprop-2-enoyloxy)ethyl 2-[2-(1-adamantyl)acetyl]oxy-3,3,3-trifluoro-2-methylpropanoate
CID 121355175
2-(2-Methylprop-2-enoyloxy)ethyl 2-[2-(1-adamantyl)acetyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propanoate
CID 121359227
[2,2,3,3-Tetrafluoro-4-(2-methylprop-2-enoyloxy)butyl] 3-hydroxyadamantane-1-carboxylate
CID 122501777
[5-(2-Hydroxy-2-methylpropoxy)-2,5-dimethyl-2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)hexan-3-yl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate
CID 129118877
[5-(3-Hydroxy-2,3-dimethylbutan-2-yl)oxy-2,5-dimethyl-2-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxyhexan-3-yl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate
CID 129119031
[5-(3-Hydroxy-3-methylbutan-2-yl)oxy-2,5-dimethyl-2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxyhexan-3-yl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate
CID 129119040
[2-(3,3,4,4,5,5,6,6,6-Nonafluorohexoxy)-2-oxoethyl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate
CID 137432153
3,3,4,4,5,5,5-Heptafluoropentyl 3-[2-(2-methylprop-2-enoyloxy)acetyl]oxyadamantane-1-carboxylate
CID 137432155
3,3,4,4,5,5,6,6,6-Nonafluorohexyl 3-[2-(2-methylprop-2-enoyloxy)acetyl]oxyadamantane-1-carboxylate
CID 137432156
[2-(1,1,1,3,3,3-Hexafluoropropan-2-yloxy)-2-oxoethyl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate
CID 137432339

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enoyloxy)acetic acid;3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylic acid?
The IUPAC name of 2-(2-methylprop-2-enoyloxy)acetic acid;3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylic acid (CID 160863991) is 2-(2-methylprop-2-enoyloxy)acetic acid;3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylic acid.
What is the SMILES notation for 2-(2-methylprop-2-enoyloxy)acetic acid;3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylic acid?
The canonical SMILES for 2-(2-methylprop-2-enoyloxy)acetic acid;3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylic acid is C=C(C)C(=O)OC12CC3CC(C1)CC(C(=O)O)(C3)C2.C=C(C)C(=O)OCC(=O)O.
What is the InChIKey of 2-(2-methylprop-2-enoyloxy)acetic acid;3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylic acid?
The InChIKey is SKWALBXERBXVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4.C6H8O4/c1-9(2)12(16)19-15-6-10-3-11(7-15)5-14(4-10,8-15)13(17)18;1-4(2)6(9)10-3-5(7)8/h10-11H,1,3-8H2,2H3,(H,17,18);1,3H2,2H3,(H,7,8).
What are the key properties of 2-(2-methylprop-2-enoyloxy)acetic acid;3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylic acid?
2-(2-methylprop-2-enoyloxy)acetic acid;3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylic acid has a molecular weight of 408.45 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enoyloxy)acetic acid;3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylic acid is sourced from PubChem (CID 160863991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).