3-[2-[3-(2-methylprop-2-enoyloxy)-1-adamantyl]propan-2-yloxy]-3-oxopropanoic acid

C20H28O6 — CID 156682356

IUPAC3-[2-[3-(2-methylprop-2-enoyloxy)-1-adamantyl]propan-2-yloxy]-3-oxopropanoic acid
SMILESC=C(C)C(=O)OC12CC3CC(C1)CC(C(C)(C)OC(=O)CC(=O)O)(C3)C2
InChIInChI=1S/C20H28O6/c1-12(2)17(24)26-20-9-13-5-14(10-20)8-19(7-13,11-20)18(3,4)25-16(23)6-15(21)22/h13-14H,1,5-11H2,2-4H3,(H,21,22)
InChIKeyPNICPQVOEBECIV-UHFFFAOYSA-N
MW364.44 g/mol
LogP3.24
Rot. Bonds6

About 3-[2-[3-(2-methylprop-2-enoyloxy)-1-adamantyl]propan-2-yloxy]-3-oxopropanoic acid

3-[2-[3-(2-methylprop-2-enoyloxy)-1-adamantyl]propan-2-yloxy]-3-oxopropanoic acid (PubChem CID 156682356) has the molecular formula C20H28O6 and a molecular weight of 364.44 g/mol. Its IUPAC name is 3-[2-[3-(2-methylprop-2-enoyloxy)-1-adamantyl]propan-2-yloxy]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[2-[3-(2-methylprop-2-enoyloxy)-1-adamantyl]propan-2-yloxy]-3-oxopropanoic acid
PubChem CID156682356
Molecular FormulaC20H28O6
Molecular Weight364.44 g/mol
Exact Mass364.19
IUPAC Name3-[2-[3-(2-methylprop-2-enoyloxy)-1-adamantyl]propan-2-yloxy]-3-oxopropanoic acid
SMILESC=C(C)C(=O)OC12CC3CC(C1)CC(C(C)(C)OC(=O)CC(=O)O)(C3)C2
InChIInChI=1S/C20H28O6/c1-12(2)17(24)26-20-9-13-5-14(10-20)8-19(7-13,11-20)18(3,4)25-16(23)6-15(21)22/h13-14H,1,5-11H2,2-4H3,(H,21,22)
InChIKeyPNICPQVOEBECIV-UHFFFAOYSA-N
XLogP3.24
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1-adamantyl] 2-methylprop-2-enoate
CID 59616251
[4-[2-[[3-[2-(2-methylprop-2-enoyloxy)propan-2-yl]-1-adamantyl]oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 58491431
[3-[4-[[3-(2-methylprop-2-enoyloxy)-1-adamantyl]oxycarbonylamino]butylcarbamoyloxy]-1-adamantyl] 2-methylprop-2-enoate
CID 59119894
[3-[3-(2-methylprop-2-enoyloxy)butanoyloxy]-1-adamantyl] 3-(2-methylprop-2-enoyloxy)butanoate
CID 18757378
(3-bromo-1-adamantyl) 2-methylprop-2-enoate
CID 70404847
1-adamantyl 2-methylprop-2-enoate;tert-butyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 131721837
[3-(2,2,2-trifluoroacetyl)oxy-1-adamantyl] 2-methylprop-2-enoate
CID 58079089
[3-(2,2,3,3,3-pentafluoropropanoyloxy)-1-adamantyl] 2-methylprop-2-enoate
CID 88930406
3-[3-(2-methylprop-2-enoyloxy)-1-adamantyl]adamantane-1-carboxylic acid
CID 58493891
[3,5-bis[3-(2-hydroxy-2-methylpropoxy)pentan-3-yl]-1-adamantyl] 2-methylprop-2-enoate
CID 129118948
2-[3-[2-(2-methylprop-2-enoyloxy)propan-2-yl]-1-adamantyl]propyl 2-methylprop-2-enoate
CID 90787620
[3,5-bis[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]-1-adamantyl] 2-methylprop-2-enoate
CID 158798358

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(2-methylprop-2-enoyloxy)-1-adamantyl]propan-2-yloxy]-3-oxopropanoic acid?
The IUPAC name of 3-[2-[3-(2-methylprop-2-enoyloxy)-1-adamantyl]propan-2-yloxy]-3-oxopropanoic acid (CID 156682356) is 3-[2-[3-(2-methylprop-2-enoyloxy)-1-adamantyl]propan-2-yloxy]-3-oxopropanoic acid.
What is the SMILES notation for 3-[2-[3-(2-methylprop-2-enoyloxy)-1-adamantyl]propan-2-yloxy]-3-oxopropanoic acid?
The canonical SMILES for 3-[2-[3-(2-methylprop-2-enoyloxy)-1-adamantyl]propan-2-yloxy]-3-oxopropanoic acid is C=C(C)C(=O)OC12CC3CC(C1)CC(C(C)(C)OC(=O)CC(=O)O)(C3)C2.
What is the InChIKey of 3-[2-[3-(2-methylprop-2-enoyloxy)-1-adamantyl]propan-2-yloxy]-3-oxopropanoic acid?
The InChIKey is PNICPQVOEBECIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O6/c1-12(2)17(24)26-20-9-13-5-14(10-20)8-19(7-13,11-20)18(3,4)25-16(23)6-15(21)22/h13-14H,1,5-11H2,2-4H3,(H,21,22).
What are the key properties of 3-[2-[3-(2-methylprop-2-enoyloxy)-1-adamantyl]propan-2-yloxy]-3-oxopropanoic acid?
3-[2-[3-(2-methylprop-2-enoyloxy)-1-adamantyl]propan-2-yloxy]-3-oxopropanoic acid has a molecular weight of 364.44 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(2-methylprop-2-enoyloxy)-1-adamantyl]propan-2-yloxy]-3-oxopropanoic acid is sourced from PubChem (CID 156682356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).