2-methylprop-2-enoyl chloride;2,2,6,6-tetramethyl-1-propoxypiperidin-4-ol;(2,2,6,6-tetramethyl-1-propoxypiperidin-4-yl) 2-methylprop-2-enoate

C32H59ClN2O6 — CID 158484355

IUPAC2-methylprop-2-enoyl chloride;2,2,6,6-tetramethyl-1-propoxypiperidin-4-ol;(2,2,6,6-tetramethyl-1-propoxypiperidin-4-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Cl.C=C(C)C(=O)OC1CC(C)(C)N(OCCC)C(C)(C)C1.CCCON1C(C)(C)CC(O)CC1(C)C
InChIInChI=1S/C16H29NO3.C12H25NO2.C4H5ClO/c1-8-9-19-17-15(4,5)10-13(11-16(17,6)7)20-14(18)12(2)3;1-6-7-15-13-11(2,3)8-10(14)9-12(13,4)5;1-3(2)4(5)6/h13H,2,8-11H2,1,3-7H3;10,14H,6-9H2,1-5H3;1H2,2H3
InChIKeyHHXHNUZPISGQFQ-UHFFFAOYSA-N
MW603.29 g/mol
LogP7.14
Rot. Bonds9

About 2-methylprop-2-enoyl chloride;2,2,6,6-tetramethyl-1-propoxypiperidin-4-ol;(2,2,6,6-tetramethyl-1-propoxypiperidin-4-yl) 2-methylprop-2-enoate

2-methylprop-2-enoyl chloride;2,2,6,6-tetramethyl-1-propoxypiperidin-4-ol;(2,2,6,6-tetramethyl-1-propoxypiperidin-4-yl) 2-methylprop-2-enoate (PubChem CID 158484355) has the molecular formula C32H59ClN2O6 and a molecular weight of 603.29 g/mol. Its IUPAC name is 2-methylprop-2-enoyl chloride;2,2,6,6-tetramethyl-1-propoxypiperidin-4-ol;(2,2,6,6-tetramethyl-1-propoxypiperidin-4-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-methylprop-2-enoyl chloride;2,2,6,6-tetramethyl-1-propoxypiperidin-4-ol;(2,2,6,6-tetramethyl-1-propoxypiperidin-4-yl) 2-methylprop-2-enoate
PubChem CID158484355
Molecular FormulaC32H59ClN2O6
Molecular Weight603.29 g/mol
Exact Mass602.41
IUPAC Name2-methylprop-2-enoyl chloride;2,2,6,6-tetramethyl-1-propoxypiperidin-4-ol;(2,2,6,6-tetramethyl-1-propoxypiperidin-4-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Cl.C=C(C)C(=O)OC1CC(C)(C)N(OCCC)C(C)(C)C1.CCCON1C(C)(C)CC(O)CC1(C)C
InChIInChI=1S/C16H29NO3.C12H25NO2.C4H5ClO/c1-8-9-19-17-15(4,5)10-13(11-16(17,6)7)20-14(18)12(2)3;1-6-7-15-13-11(2,3)8-10(14)9-12(13,4)5;1-3(2)4(5)6/h13H,2,8-11H2,1,3-7H3;10,14H,6-9H2,1-5H3;1H2,2H3
InChIKeyHHXHNUZPISGQFQ-UHFFFAOYSA-N
XLogP7.14
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.29
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-(2-hydroxy-2-methylpropoxy)-2,2,6,6-tetramethylpiperidin-4-ol;[1-(2-hydroxy-2-methylpropoxy)-2,2,6,6-tetramethylpiperidin-4-yl] 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate
CID 158735519
(2,2,6,6-tetramethyl-1-propoxypiperidin-4-yl) prop-2-enoate
CID 141336457
2,2,6,6-tetramethyl-1-octoxypiperidin-4-ol
CID 11346683
2,2,6,6-tetramethyl-1-undecoxypiperidin-4-ol
CID 23159798
ethane;1-hexoxy-2,2,6,6-tetramethylpiperidin-4-ol
CID 143602726
bis(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl) propanedioate;methane
CID 159199816
[2-ethenyl-1-[[2-ethenyl-2,6,6-trimethyl-4-(2-methylprop-2-enoyloxy)piperidin-1-yl]disulfanyl]-2,6,6-trimethylpiperidin-4-yl] 2-methylprop-2-enoate
CID 164769768
(2,2,6,6-tetramethyl-1-propoxypiperidin-4-yl) 2-hydroxy-2-methyloctadecanoate
CID 67544387
(1,1,2,2,6,6-hexamethylpiperidin-1-ium-4-yl) 2-methylprop-2-enoate
CID 134380283
(1,2,2,6,6-pentamethylpiperidin-4-yl) (2,2,6,6-tetramethyl-1-undecoxypiperidin-4-yl) carbonate
CID 58112264
(2,2,6,6-tetramethyl-1-prop-2-enoxypiperidin-4-yl) acetate
CID 101373916
but-2-enedioic acid;bis((1-ethoxy-2,2,6,6-tetramethylpiperidin-4-yl) acetate)
CID 173111319

Frequently Asked Questions

What is the IUPAC name of 2-methylprop-2-enoyl chloride;2,2,6,6-tetramethyl-1-propoxypiperidin-4-ol;(2,2,6,6-tetramethyl-1-propoxypiperidin-4-yl) 2-methylprop-2-enoate?
The IUPAC name of 2-methylprop-2-enoyl chloride;2,2,6,6-tetramethyl-1-propoxypiperidin-4-ol;(2,2,6,6-tetramethyl-1-propoxypiperidin-4-yl) 2-methylprop-2-enoate (CID 158484355) is 2-methylprop-2-enoyl chloride;2,2,6,6-tetramethyl-1-propoxypiperidin-4-ol;(2,2,6,6-tetramethyl-1-propoxypiperidin-4-yl) 2-methylprop-2-enoate.
What is the SMILES notation for 2-methylprop-2-enoyl chloride;2,2,6,6-tetramethyl-1-propoxypiperidin-4-ol;(2,2,6,6-tetramethyl-1-propoxypiperidin-4-yl) 2-methylprop-2-enoate?
The canonical SMILES for 2-methylprop-2-enoyl chloride;2,2,6,6-tetramethyl-1-propoxypiperidin-4-ol;(2,2,6,6-tetramethyl-1-propoxypiperidin-4-yl) 2-methylprop-2-enoate is C=C(C)C(=O)Cl.C=C(C)C(=O)OC1CC(C)(C)N(OCCC)C(C)(C)C1.CCCON1C(C)(C)CC(O)CC1(C)C.
What is the InChIKey of 2-methylprop-2-enoyl chloride;2,2,6,6-tetramethyl-1-propoxypiperidin-4-ol;(2,2,6,6-tetramethyl-1-propoxypiperidin-4-yl) 2-methylprop-2-enoate?
The InChIKey is HHXHNUZPISGQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO3.C12H25NO2.C4H5ClO/c1-8-9-19-17-15(4,5)10-13(11-16(17,6)7)20-14(18)12(2)3;1-6-7-15-13-11(2,3)8-10(14)9-12(13,4)5;1-3(2)4(5)6/h13H,2,8-11H2,1,3-7H3;10,14H,6-9H2,1-5H3;1H2,2H3.
What are the key properties of 2-methylprop-2-enoyl chloride;2,2,6,6-tetramethyl-1-propoxypiperidin-4-ol;(2,2,6,6-tetramethyl-1-propoxypiperidin-4-yl) 2-methylprop-2-enoate?
2-methylprop-2-enoyl chloride;2,2,6,6-tetramethyl-1-propoxypiperidin-4-ol;(2,2,6,6-tetramethyl-1-propoxypiperidin-4-yl) 2-methylprop-2-enoate has a molecular weight of 603.29 g/mol, XLogP of 7.14, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-2-enoyl chloride;2,2,6,6-tetramethyl-1-propoxypiperidin-4-ol;(2,2,6,6-tetramethyl-1-propoxypiperidin-4-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 158484355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).