potassium;ethane;methanamine;methanethiolate;methyl 5-[[1-[(2Z)-2-ethenylpenta-2,4-dienyl]cyclopropyl]-methylamino]-5-oxopentanoate

C21H39KN2O3S — CID 156883472

IUPACpotassium;ethane;methanamine;methanethiolate;methyl 5-[[1-[(2Z)-2-ethenylpenta-2,4-dienyl]cyclopropyl]-methylamino]-5-oxopentanoate
SMILESC=C/C=C(\C=C)CC1(N(C)C(=O)CCCC(=O)OC)CC1.CC.CN.C[S-].[K+]
InChIInChI=1S/C17H25NO3.C2H6.CH5N.CH4S.K/c1-5-8-14(6-2)13-17(11-12-17)18(3)15(19)9-7-10-16(20)21-4;3*1-2;/h5-6,8H,1-2,7,9-13H2,3-4H3;1-2H3;2H2,1H3;2H,1H3;/q;;;;+1/p-1/b14-8+;;;;
InChIKeyWWIFJNAYXZZYLC-HXVBAQSJSA-M
MW438.72 g/mol
LogP0.78
Rot. Bonds9

About potassium;ethane;methanamine;methanethiolate;methyl 5-[[1-[(2Z)-2-ethenylpenta-2,4-dienyl]cyclopropyl]-methylamino]-5-oxopentanoate

potassium;ethane;methanamine;methanethiolate;methyl 5-[[1-[(2Z)-2-ethenylpenta-2,4-dienyl]cyclopropyl]-methylamino]-5-oxopentanoate (PubChem CID 156883472) has the molecular formula C21H39KN2O3S and a molecular weight of 438.72 g/mol. Its IUPAC name is potassium;ethane;methanamine;methanethiolate;methyl 5-[[1-[(2Z)-2-ethenylpenta-2,4-dienyl]cyclopropyl]-methylamino]-5-oxopentanoate.

Molecular Properties

Compound Namepotassium;ethane;methanamine;methanethiolate;methyl 5-[[1-[(2Z)-2-ethenylpenta-2,4-dienyl]cyclopropyl]-methylamino]-5-oxopentanoate
PubChem CID156883472
Molecular FormulaC21H39KN2O3S
Molecular Weight438.72 g/mol
Exact Mass438.23
IUPAC Namepotassium;ethane;methanamine;methanethiolate;methyl 5-[[1-[(2Z)-2-ethenylpenta-2,4-dienyl]cyclopropyl]-methylamino]-5-oxopentanoate
SMILESC=C/C=C(\C=C)CC1(N(C)C(=O)CCCC(=O)OC)CC1.CC.CN.C[S-].[K+]
InChIInChI=1S/C17H25NO3.C2H6.CH5N.CH4S.K/c1-5-8-14(6-2)13-17(11-12-17)18(3)15(19)9-7-10-16(20)21-4;3*1-2;/h5-6,8H,1-2,7,9-13H2,3-4H3;1-2H3;2H2,1H3;2H,1H3;/q;;;;+1/p-1/b14-8+;;;;
InChIKeyWWIFJNAYXZZYLC-HXVBAQSJSA-M
XLogP0.78
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.72
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

ethane;5-O-[(2E)-2-ethenylpenta-2,4-dienyl] 1-O-methyl pentanedioate;propan-2-yl carbamate
CID 144950441
methyl 5-(dimethylamino)-5-oxopentanoate
CID 11615262
dimethyl pentanedioate;hydrochloride
CID 175168861
methyl 5-(diethylamino)-5-oxopentanoate
CID 12618393
5-methoxy-5-oxopentanoic acid;2-methylbuta-1,3-diene
CID 175088324
ethyl (4Z)-4-methoxyhepta-4,6-dienoate
CID 13483537
methyl 4-[[1-(dimethylamino)cyclobutyl]methylamino]butanoate
CID 105416398
methyl N-[(3Z)-3-ethenylhexa-3,5-dienyl]carbamate
CID 154661224
[(2E)-2-ethenylpenta-2,4-dienyl] 3-methylbutanoate
CID 164591650
dimethyl 5-methylidenenonanedioate
CID 121012075
methyl 4-[[1-(dimethylamino)cyclopentyl]methylamino]butanoate
CID 83121631
[(2E)-2-ethenylpenta-2,4-dienyl] N-methylcarbamate
CID 142074520

Frequently Asked Questions

What is the IUPAC name of potassium;ethane;methanamine;methanethiolate;methyl 5-[[1-[(2Z)-2-ethenylpenta-2,4-dienyl]cyclopropyl]-methylamino]-5-oxopentanoate?
The IUPAC name of potassium;ethane;methanamine;methanethiolate;methyl 5-[[1-[(2Z)-2-ethenylpenta-2,4-dienyl]cyclopropyl]-methylamino]-5-oxopentanoate (CID 156883472) is potassium;ethane;methanamine;methanethiolate;methyl 5-[[1-[(2Z)-2-ethenylpenta-2,4-dienyl]cyclopropyl]-methylamino]-5-oxopentanoate.
What is the SMILES notation for potassium;ethane;methanamine;methanethiolate;methyl 5-[[1-[(2Z)-2-ethenylpenta-2,4-dienyl]cyclopropyl]-methylamino]-5-oxopentanoate?
The canonical SMILES for potassium;ethane;methanamine;methanethiolate;methyl 5-[[1-[(2Z)-2-ethenylpenta-2,4-dienyl]cyclopropyl]-methylamino]-5-oxopentanoate is C=C/C=C(\C=C)CC1(N(C)C(=O)CCCC(=O)OC)CC1.CC.CN.C[S-].[K+].
What is the InChIKey of potassium;ethane;methanamine;methanethiolate;methyl 5-[[1-[(2Z)-2-ethenylpenta-2,4-dienyl]cyclopropyl]-methylamino]-5-oxopentanoate?
The InChIKey is WWIFJNAYXZZYLC-HXVBAQSJSA-M. The full InChI is InChI=1S/C17H25NO3.C2H6.CH5N.CH4S.K/c1-5-8-14(6-2)13-17(11-12-17)18(3)15(19)9-7-10-16(20)21-4;3*1-2;/h5-6,8H,1-2,7,9-13H2,3-4H3;1-2H3;2H2,1H3;2H,1H3;/q;;;;+1/p-1/b14-8+;;;;.
What are the key properties of potassium;ethane;methanamine;methanethiolate;methyl 5-[[1-[(2Z)-2-ethenylpenta-2,4-dienyl]cyclopropyl]-methylamino]-5-oxopentanoate?
potassium;ethane;methanamine;methanethiolate;methyl 5-[[1-[(2Z)-2-ethenylpenta-2,4-dienyl]cyclopropyl]-methylamino]-5-oxopentanoate has a molecular weight of 438.72 g/mol, XLogP of 0.78, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;ethane;methanamine;methanethiolate;methyl 5-[[1-[(2Z)-2-ethenylpenta-2,4-dienyl]cyclopropyl]-methylamino]-5-oxopentanoate is sourced from PubChem (CID 156883472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).