2-iodopropane;methane;(Z)-4-oxo-4-piperidin-1-ylbut-2-enoic acid;propan-2-yl (Z)-4-oxo-4-piperidin-1-ylbut-2-enoate

C25H43IN2O6 — CID 159561945

IUPAC2-iodopropane;methane;(Z)-4-oxo-4-piperidin-1-ylbut-2-enoic acid;propan-2-yl (Z)-4-oxo-4-piperidin-1-ylbut-2-enoate
SMILESC.CC(C)I.CC(C)OC(=O)/C=C\C(=O)N1CCCCC1.O=C(O)/C=C\C(=O)N1CCCCC1
InChIInChI=1S/C12H19NO3.C9H13NO3.C3H7I.CH4/c1-10(2)16-12(15)7-6-11(14)13-8-4-3-5-9-13;11-8(4-5-9(12)13)10-6-2-1-3-7-10;1-3(2)4;/h6-7,10H,3-5,8-9H2,1-2H3;4-5H,1-3,6-7H2,(H,12,13);3H,1-2H3;1H4/b7-6-;5-4-;;
InChIKeyMGSRKNOQZZCASI-PYWUXJIPSA-N
MW594.53 g/mol
LogP4.61
Rot. Bonds5

About 2-iodopropane;methane;(Z)-4-oxo-4-piperidin-1-ylbut-2-enoic acid;propan-2-yl (Z)-4-oxo-4-piperidin-1-ylbut-2-enoate

2-iodopropane;methane;(Z)-4-oxo-4-piperidin-1-ylbut-2-enoic acid;propan-2-yl (Z)-4-oxo-4-piperidin-1-ylbut-2-enoate (PubChem CID 159561945) has the molecular formula C25H43IN2O6 and a molecular weight of 594.53 g/mol. Its IUPAC name is 2-iodopropane;methane;(Z)-4-oxo-4-piperidin-1-ylbut-2-enoic acid;propan-2-yl (Z)-4-oxo-4-piperidin-1-ylbut-2-enoate.

Molecular Properties

Compound Name2-iodopropane;methane;(Z)-4-oxo-4-piperidin-1-ylbut-2-enoic acid;propan-2-yl (Z)-4-oxo-4-piperidin-1-ylbut-2-enoate
PubChem CID159561945
Molecular FormulaC25H43IN2O6
Molecular Weight594.53 g/mol
Exact Mass594.22
IUPAC Name2-iodopropane;methane;(Z)-4-oxo-4-piperidin-1-ylbut-2-enoic acid;propan-2-yl (Z)-4-oxo-4-piperidin-1-ylbut-2-enoate
SMILESC.CC(C)I.CC(C)OC(=O)/C=C\C(=O)N1CCCCC1.O=C(O)/C=C\C(=O)N1CCCCC1
InChIInChI=1S/C12H19NO3.C9H13NO3.C3H7I.CH4/c1-10(2)16-12(15)7-6-11(14)13-8-4-3-5-9-13;11-8(4-5-9(12)13)10-6-2-1-3-7-10;1-3(2)4;/h6-7,10H,3-5,8-9H2,1-2H3;4-5H,1-3,6-7H2,(H,12,13);3H,1-2H3;1H4/b7-6-;5-4-;;
InChIKeyMGSRKNOQZZCASI-PYWUXJIPSA-N
XLogP4.61
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.53
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-iodopropane;methane;(Z)-4-oxo-4-piperidin-1-ylbut-2-enoic acid;propan-2-yl (Z)-4-oxo-4-piperidin-1-ylbut-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

1-O-(2-hydroxy-3-oxo-3-piperidin-1-ylpropyl) 4-O-propan-2-yl (E)-but-2-enedioate
CID 122664258
4-oxo-4-piperidin-1-yloxybut-2-enoic acid
CID 54120828
(E)-4-[(3S)-3-[(1S)-1-hydroxyethyl]piperidin-1-yl]-4-oxobut-2-enoic acid
CID 129495886
4-(1-cyclopropylethoxy)-4-oxobut-2-enoic acid
CID 171145916
(2E,4Z,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethyl-20-oxo-20-pyrrolidin-1-ylicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid
CID 167424558
1-(azonan-1-yl)but-2-en-1-one
CID 174056806
(E)-4-(3-methylbutan-2-yloxy)-4-oxobut-2-enoic acid
CID 88603317
(E)-4-(4,4-difluoropiperidin-1-yl)-4-oxobut-2-enoic acid
CID 116991137
1-O-cyclohexyl 4-O-propan-2-yl (E)-but-2-enedioate
CID 68672121
butane;dipropan-2-yl (E)-but-2-enedioate
CID 90185025
(2E,4E)-5-iodo-1-piperidin-1-ylpenta-2,4-dien-1-one
CID 134893333
(E)-4-[4-(2-methoxyacetyl)piperazin-1-yl]-4-oxobut-2-enoic acid
CID 54875428

Frequently Asked Questions

What is the IUPAC name of 2-iodopropane;methane;(Z)-4-oxo-4-piperidin-1-ylbut-2-enoic acid;propan-2-yl (Z)-4-oxo-4-piperidin-1-ylbut-2-enoate?
The IUPAC name of 2-iodopropane;methane;(Z)-4-oxo-4-piperidin-1-ylbut-2-enoic acid;propan-2-yl (Z)-4-oxo-4-piperidin-1-ylbut-2-enoate (CID 159561945) is 2-iodopropane;methane;(Z)-4-oxo-4-piperidin-1-ylbut-2-enoic acid;propan-2-yl (Z)-4-oxo-4-piperidin-1-ylbut-2-enoate.
What is the SMILES notation for 2-iodopropane;methane;(Z)-4-oxo-4-piperidin-1-ylbut-2-enoic acid;propan-2-yl (Z)-4-oxo-4-piperidin-1-ylbut-2-enoate?
The canonical SMILES for 2-iodopropane;methane;(Z)-4-oxo-4-piperidin-1-ylbut-2-enoic acid;propan-2-yl (Z)-4-oxo-4-piperidin-1-ylbut-2-enoate is C.CC(C)I.CC(C)OC(=O)/C=C\C(=O)N1CCCCC1.O=C(O)/C=C\C(=O)N1CCCCC1.
What is the InChIKey of 2-iodopropane;methane;(Z)-4-oxo-4-piperidin-1-ylbut-2-enoic acid;propan-2-yl (Z)-4-oxo-4-piperidin-1-ylbut-2-enoate?
The InChIKey is MGSRKNOQZZCASI-PYWUXJIPSA-N. The full InChI is InChI=1S/C12H19NO3.C9H13NO3.C3H7I.CH4/c1-10(2)16-12(15)7-6-11(14)13-8-4-3-5-9-13;11-8(4-5-9(12)13)10-6-2-1-3-7-10;1-3(2)4;/h6-7,10H,3-5,8-9H2,1-2H3;4-5H,1-3,6-7H2,(H,12,13);3H,1-2H3;1H4/b7-6-;5-4-;;.
What are the key properties of 2-iodopropane;methane;(Z)-4-oxo-4-piperidin-1-ylbut-2-enoic acid;propan-2-yl (Z)-4-oxo-4-piperidin-1-ylbut-2-enoate?
2-iodopropane;methane;(Z)-4-oxo-4-piperidin-1-ylbut-2-enoic acid;propan-2-yl (Z)-4-oxo-4-piperidin-1-ylbut-2-enoate has a molecular weight of 594.53 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodopropane;methane;(Z)-4-oxo-4-piperidin-1-ylbut-2-enoic acid;propan-2-yl (Z)-4-oxo-4-piperidin-1-ylbut-2-enoate is sourced from PubChem (CID 159561945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).