(Z)-but-2-enoic acid;but-2-ynoic acid;2,2-dimethylbutanoic acid;2,2-dimethylpropanoic acid;4-ethenylbenzoic acid;2-fluoroprop-2-enoic acid;(2S)-2-hydroxypropanoic acid;2-isocyanoprop-2-enoic acid;2-methoxypyridine-4-carboxylic acid;4-methylbenzoic acid;1-methylcyclohexane-1-carboxylic acid;1-methylcyclopentane-1-carboxylic acid;bis(2-methylprop-2-enoic acid);(9Z,12Z)-octadeca-9,12-dienoic acid;(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid;2-oxopropanoic acid;prop-2-enoic acid;prop-2-ynoic acid;pyridine-4-carboxylic acid;(8Z,11Z,14Z,17Z)-tricosa-8,11,14,17-tetraenoic acid;2,2,2-trifluoroacetic acid;bis(3,3,3-trifluoro-2,2-dimethylpropanoic acid);3,3,3-trifluoropropanoic acid
C165H238F13N3O53 — CID 159545479
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(Z)-but-2-enoic acid;but-2-ynoic acid;2,2-dimethylbutanoic acid;2,2-dimethylpropanoic acid;4-ethenylbenzoic acid;2-fluoroprop-2-enoic acid;(2S)-2-hydroxypropanoic acid;2-isocyanoprop-2-enoic acid;2-methoxypyridine-4-carboxylic acid;4-methylbenzoic acid;1-methylcyclohexane-1-carboxylic acid;1-methylcyclopentane-1-carboxylic acid;bis(2-methylprop-2-enoic acid);(9Z,12Z)-octadeca-9,12-dienoic acid;(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid;2-oxopropanoic acid;prop-2-enoic acid;prop-2-ynoic acid;pyridine-4-carboxylic acid;(8Z,11Z,14Z,17Z)-tricosa-8,11,14,17-tetraenoic acid;2,2,2-trifluoroacetic acid;bis(3,3,3-trifluoro-2,2-dimethylpropanoic acid);3,3,3-trifluoropropanoic acid
SMILESC#CC(=O)O.C/C=C\C(=O)O.C=C(C)C(=O)O.C=C(C)C(=O)O.C=C(F)C(=O)O.C=CC(=O)O.C=Cc1ccc(C(=O)O)cc1.CC#CC(=O)O.CC(=O)C(=O)O.CC(C)(C(=O)O)C(F)(F)F.CC(C)(C(=O)O)C(F)(F)F.CC(C)(C)C(=O)O.CC1(C(=O)O)CCCC1.CC1(C(=O)O)CCCCC1.CCC(C)(C)C(=O)O.CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)O.CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O.CCCCC/C=C\C/C=C\CCCCCCCC(=O)O.COc1cc(C(=O)O)ccn1.C[C@H](O)C(=O)O.Cc1ccc(C(=O)O)cc1.O=C(O)C(F)(F)F.O=C(O)CC(F)(F)F.O=C(O)c1ccncc1.[C-]#[N+]C(=C)C(=O)O
InChIInChI=1S/C23H38O2.C18H32O2.C18H30O2.C9H8O2.C8H8O2.C8H14O2.C7H7NO3.C7H12O2.C6H5NO2.C6H12O2.2C5H7F3O2.C5H10O2.C4H3NO2.3C4H6O2.C4H4O2.C3H3F3O2.C3H3FO2.C3H6O3.C3H4O3.C3H4O2.C3H2O2.C2HF3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25;2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-7-3-5-8(6-4-7)9(10)11;1-6-2-4-7(5-3-6)8(9)10;1-8(7(9)10)5-3-2-4-6-8;1-11-6-4-5(7(9)10)2-3-8-6;1-7(6(8)9)4-2-3-5-7;8-6(9)5-1-3-7-4-2-5;1-4-6(2,3)5(7)8;2*1-4(2,3(9)10)5(6,7)8;1-5(2,3)4(6)7;1-3(5-2)4(6)7;2*1-3(2)4(5)6;2*1-2-3-4(5)6;4-3(5,6)1-2(7)8;3*1-2(4)3(5)6;2*1-2-3(4)5;3-2(4,5)1(6)7/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-22H2,1H3,(H,24,25);6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20);2-6H,1H2,(H,10,11);2-5H,1H3,(H,9,10);2-6H2,1H3,(H,9,10);2-4H,1H3,(H,9,10);2-5H2,1H3,(H,8,9);1-4H,(H,8,9);4H2,1-3H3,(H,7,8);2*1-2H3,(H,9,10);1-3H3,(H,6,7);1H2,(H,6,7);2*1H2,2H3,(H,5,6);2-3H,1H3,(H,5,6);1H3,(H,5,6);1H2,(H,7,8);1H2,(H,5,6);2,4H,1H3,(H,5,6);1H3,(H,5,6);2H,1H2,(H,4,5);1H,(H,4,5);(H,6,7)/b7-6-,10-9-,13-12-,16-15-;7-6-,10-9-;7-6-,10-9-,13-12-;;;;;;;;;;;;;;3-2-;;;;;;;;/t;;;;;;;;;;;;;;;;;;;;2-;;;;/m....................0..../s1
InChIKeyWMHZXFDAPRPIIK-MMEPPRCWSA-N
MW3358.66 g/mol
LogP37.68
Rot. Bonds65
About (Z)-but-2-enoic acid;but-2-ynoic acid;2,2-dimethylbutanoic acid;2,2-dimethylpropanoic acid;4-ethenylbenzoic acid;2-fluoroprop-2-enoic acid;(2S)-2-hydroxypropanoic acid;2-isocyanoprop-2-enoic acid;2-methoxypyridine-4-carboxylic acid;4-methylbenzoic acid;1-methylcyclohexane-1-carboxylic acid;1-methylcyclopentane-1-carboxylic acid;bis(2-methylprop-2-enoic acid);(9Z,12Z)-octadeca-9,12-dienoic acid;(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid;2-oxopropanoic acid;prop-2-enoic acid;prop-2-ynoic acid;pyridine-4-carboxylic acid;(8Z,11Z,14Z,17Z)-tricosa-8,11,14,17-tetraenoic acid;2,2,2-trifluoroacetic acid;bis(3,3,3-trifluoro-2,2-dimethylpropanoic acid);3,3,3-trifluoropropanoic acid
(Z)-but-2-enoic acid;but-2-ynoic acid;2,2-dimethylbutanoic acid;2,2-dimethylpropanoic acid;4-ethenylbenzoic acid;2-fluoroprop-2-enoic acid;(2S)-2-hydroxypropanoic acid;2-isocyanoprop-2-enoic acid;2-methoxypyridine-4-carboxylic acid;4-methylbenzoic acid;1-methylcyclohexane-1-carboxylic acid;1-methylcyclopentane-1-carboxylic acid;bis(2-methylprop-2-enoic acid);(9Z,12Z)-octadeca-9,12-dienoic acid;(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid;2-oxopropanoic acid;prop-2-enoic acid;prop-2-ynoic acid;pyridine-4-carboxylic acid;(8Z,11Z,14Z,17Z)-tricosa-8,11,14,17-tetraenoic acid;2,2,2-trifluoroacetic acid;bis(3,3,3-trifluoro-2,2-dimethylpropanoic acid);3,3,3-trifluoropropanoic acid (PubChem CID 159545479) has the molecular formula C165H238F13N3O53 and a molecular weight of 3358.66 g/mol. Its IUPAC name is (Z)-but-2-enoic acid;but-2-ynoic acid;2,2-dimethylbutanoic acid;2,2-dimethylpropanoic acid;4-ethenylbenzoic acid;2-fluoroprop-2-enoic acid;(2S)-2-hydroxypropanoic acid;2-isocyanoprop-2-enoic acid;2-methoxypyridine-4-carboxylic acid;4-methylbenzoic acid;1-methylcyclohexane-1-carboxylic acid;1-methylcyclopentane-1-carboxylic acid;bis(2-methylprop-2-enoic acid);(9Z,12Z)-octadeca-9,12-dienoic acid;(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid;2-oxopropanoic acid;prop-2-enoic acid;prop-2-ynoic acid;pyridine-4-carboxylic acid;(8Z,11Z,14Z,17Z)-tricosa-8,11,14,17-tetraenoic acid;2,2,2-trifluoroacetic acid;bis(3,3,3-trifluoro-2,2-dimethylpropanoic acid);3,3,3-trifluoropropanoic acid.
Molecular Properties
| Compound Name | (Z)-but-2-enoic acid;but-2-ynoic acid;2,2-dimethylbutanoic acid;2,2-dimethylpropanoic acid;4-ethenylbenzoic acid;2-fluoroprop-2-enoic acid;(2S)-2-hydroxypropanoic acid;2-isocyanoprop-2-enoic acid;2-methoxypyridine-4-carboxylic acid;4-methylbenzoic acid;1-methylcyclohexane-1-carboxylic acid;1-methylcyclopentane-1-carboxylic acid;bis(2-methylprop-2-enoic acid);(9Z,12Z)-octadeca-9,12-dienoic acid;(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid;2-oxopropanoic acid;prop-2-enoic acid;prop-2-ynoic acid;pyridine-4-carboxylic acid;(8Z,11Z,14Z,17Z)-tricosa-8,11,14,17-tetraenoic acid;2,2,2-trifluoroacetic acid;bis(3,3,3-trifluoro-2,2-dimethylpropanoic acid);3,3,3-trifluoropropanoic acid |
|---|---|
| PubChem CID | 159545479 |
| Molecular Formula | C165H238F13N3O53 |
| Molecular Weight | 3358.66 g/mol |
| Exact Mass | 3356.58 |
| IUPAC Name | (Z)-but-2-enoic acid;but-2-ynoic acid;2,2-dimethylbutanoic acid;2,2-dimethylpropanoic acid;4-ethenylbenzoic acid;2-fluoroprop-2-enoic acid;(2S)-2-hydroxypropanoic acid;2-isocyanoprop-2-enoic acid;2-methoxypyridine-4-carboxylic acid;4-methylbenzoic acid;1-methylcyclohexane-1-carboxylic acid;1-methylcyclopentane-1-carboxylic acid;bis(2-methylprop-2-enoic acid);(9Z,12Z)-octadeca-9,12-dienoic acid;(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid;2-oxopropanoic acid;prop-2-enoic acid;prop-2-ynoic acid;pyridine-4-carboxylic acid;(8Z,11Z,14Z,17Z)-tricosa-8,11,14,17-tetraenoic acid;2,2,2-trifluoroacetic acid;bis(3,3,3-trifluoro-2,2-dimethylpropanoic acid);3,3,3-trifluoropropanoic acid |
| SMILES | C#CC(=O)O.C/C=C\C(=O)O.C=C(C)C(=O)O.C=C(C)C(=O)O.C=C(F)C(=O)O.C=CC(=O)O.C=Cc1ccc(C(=O)O)cc1.CC#CC(=O)O.CC(=O)C(=O)O.CC(C)(C(=O)O)C(F)(F)F.CC(C)(C(=O)O)C(F)(F)F.CC(C)(C)C(=O)O.CC1(C(=O)O)CCCC1.CC1(C(=O)O)CCCCC1.CCC(C)(C)C(=O)O.CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)O.CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O.CCCCC/C=C\C/C=C\CCCCCCCC(=O)O.COc1cc(C(=O)O)ccn1.C[C@H](O)C(=O)O.Cc1ccc(C(=O)O)cc1.O=C(O)C(F)(F)F.O=C(O)CC(F)(F)F.O=C(O)c1ccncc1.[C-]#[N+]C(=C)C(=O)O |
| InChI | InChI=1S/C23H38O2.C18H32O2.C18H30O2.C9H8O2.C8H8O2.C8H14O2.C7H7NO3.C7H12O2.C6H5NO2.C6H12O2.2C5H7F3O2.C5H10O2.C4H3NO2.3C4H6O2.C4H4O2.C3H3F3O2.C3H3FO2.C3H6O3.C3H4O3.C3H4O2.C3H2O2.C2HF3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25;2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-7-3-5-8(6-4-7)9(10)11;1-6-2-4-7(5-3-6)8(9)10;1-8(7(9)10)5-3-2-4-6-8;1-11-6-4-5(7(9)10)2-3-8-6;1-7(6(8)9)4-2-3-5-7;8-6(9)5-1-3-7-4-2-5;1-4-6(2,3)5(7)8;2*1-4(2,3(9)10)5(6,7)8;1-5(2,3)4(6)7;1-3(5-2)4(6)7;2*1-3(2)4(5)6;2*1-2-3-4(5)6;4-3(5,6)1-2(7)8;3*1-2(4)3(5)6;2*1-2-3(4)5;3-2(4,5)1(6)7/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-22H2,1H3,(H,24,25);6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20);2-6H,1H2,(H,10,11);2-5H,1H3,(H,9,10);2-6H2,1H3,(H,9,10);2-4H,1H3,(H,9,10);2-5H2,1H3,(H,8,9);1-4H,(H,8,9);4H2,1-3H3,(H,7,8);2*1-2H3,(H,9,10);1-3H3,(H,6,7);1H2,(H,6,7);2*1H2,2H3,(H,5,6);2-3H,1H3,(H,5,6);1H3,(H,5,6);1H2,(H,7,8);1H2,(H,5,6);2,4H,1H3,(H,5,6);1H3,(H,5,6);2H,1H2,(H,4,5);1H,(H,4,5);(H,6,7)/b7-6-,10-9-,13-12-,16-15-;7-6-,10-9-;7-6-,10-9-,13-12-;;;;;;;;;;;;;;3-2-;;;;;;;;/t;;;;;;;;;;;;;;;;;;;;2-;;;;/m....................0..../s1 |
| InChIKey | WMHZXFDAPRPIIK-MMEPPRCWSA-N |
| XLogP | 37.68 |
| TPSA | 1009.17 Ų |
| H-Bond Donors | 26 |
| H-Bond Acceptors | 30 |
| Rotatable Bonds | 65 |
| Heavy Atoms | 234 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3358.66 |
| LogP ≤ 5 | 37.68 |
| H-Bond Donors ≤ 5 | 26 |
| H-Bond Acceptors ≤ 10 | 30 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of (Z)-but-2-enoic acid;but-2-ynoic acid;2,2-dimethylbutanoic acid;2,2-dimethylpropanoic acid;4-ethenylbenzoic acid;2-fluoroprop-2-enoic acid;(2S)-2-hydroxypropanoic acid;2-isocyanoprop-2-enoic acid;2-methoxypyridine-4-carboxylic acid;4-methylbenzoic acid;1-methylcyclohexane-1-carboxylic acid;1-methylcyclopentane-1-carboxylic acid;bis(2-methylprop-2-enoic acid);(9Z,12Z)-octadeca-9,12-dienoic acid;(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid;2-oxopropanoic acid;prop-2-enoic acid;prop-2-ynoic acid;pyridine-4-carboxylic acid;(8Z,11Z,14Z,17Z)-tricosa-8,11,14,17-tetraenoic acid;2,2,2-trifluoroacetic acid;bis(3,3,3-trifluoro-2,2-dimethylpropanoic acid);3,3,3-trifluoropropanoic acid?
The IUPAC name of (Z)-but-2-enoic acid;but-2-ynoic acid;2,2-dimethylbutanoic acid;2,2-dimethylpropanoic acid;4-ethenylbenzoic acid;2-fluoroprop-2-enoic acid;(2S)-2-hydroxypropanoic acid;2-isocyanoprop-2-enoic acid;2-methoxypyridine-4-carboxylic acid;4-methylbenzoic acid;1-methylcyclohexane-1-carboxylic acid;1-methylcyclopentane-1-carboxylic acid;bis(2-methylprop-2-enoic acid);(9Z,12Z)-octadeca-9,12-dienoic acid;(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid;2-oxopropanoic acid;prop-2-enoic acid;prop-2-ynoic acid;pyridine-4-carboxylic acid;(8Z,11Z,14Z,17Z)-tricosa-8,11,14,17-tetraenoic acid;2,2,2-trifluoroacetic acid;bis(3,3,3-trifluoro-2,2-dimethylpropanoic acid);3,3,3-trifluoropropanoic acid (CID 159545479) is (Z)-but-2-enoic acid;but-2-ynoic acid;2,2-dimethylbutanoic acid;2,2-dimethylpropanoic acid;4-ethenylbenzoic acid;2-fluoroprop-2-enoic acid;(2S)-2-hydroxypropanoic acid;2-isocyanoprop-2-enoic acid;2-methoxypyridine-4-carboxylic acid;4-methylbenzoic acid;1-methylcyclohexane-1-carboxylic acid;1-methylcyclopentane-1-carboxylic acid;bis(2-methylprop-2-enoic acid);(9Z,12Z)-octadeca-9,12-dienoic acid;(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid;2-oxopropanoic acid;prop-2-enoic acid;prop-2-ynoic acid;pyridine-4-carboxylic acid;(8Z,11Z,14Z,17Z)-tricosa-8,11,14,17-tetraenoic acid;2,2,2-trifluoroacetic acid;bis(3,3,3-trifluoro-2,2-dimethylpropanoic acid);3,3,3-trifluoropropanoic acid.
What is the SMILES notation for (Z)-but-2-enoic acid;but-2-ynoic acid;2,2-dimethylbutanoic acid;2,2-dimethylpropanoic acid;4-ethenylbenzoic acid;2-fluoroprop-2-enoic acid;(2S)-2-hydroxypropanoic acid;2-isocyanoprop-2-enoic acid;2-methoxypyridine-4-carboxylic acid;4-methylbenzoic acid;1-methylcyclohexane-1-carboxylic acid;1-methylcyclopentane-1-carboxylic acid;bis(2-methylprop-2-enoic acid);(9Z,12Z)-octadeca-9,12-dienoic acid;(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid;2-oxopropanoic acid;prop-2-enoic acid;prop-2-ynoic acid;pyridine-4-carboxylic acid;(8Z,11Z,14Z,17Z)-tricosa-8,11,14,17-tetraenoic acid;2,2,2-trifluoroacetic acid;bis(3,3,3-trifluoro-2,2-dimethylpropanoic acid);3,3,3-trifluoropropanoic acid?
The canonical SMILES for (Z)-but-2-enoic acid;but-2-ynoic acid;2,2-dimethylbutanoic acid;2,2-dimethylpropanoic acid;4-ethenylbenzoic acid;2-fluoroprop-2-enoic acid;(2S)-2-hydroxypropanoic acid;2-isocyanoprop-2-enoic acid;2-methoxypyridine-4-carboxylic acid;4-methylbenzoic acid;1-methylcyclohexane-1-carboxylic acid;1-methylcyclopentane-1-carboxylic acid;bis(2-methylprop-2-enoic acid);(9Z,12Z)-octadeca-9,12-dienoic acid;(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid;2-oxopropanoic acid;prop-2-enoic acid;prop-2-ynoic acid;pyridine-4-carboxylic acid;(8Z,11Z,14Z,17Z)-tricosa-8,11,14,17-tetraenoic acid;2,2,2-trifluoroacetic acid;bis(3,3,3-trifluoro-2,2-dimethylpropanoic acid);3,3,3-trifluoropropanoic acid is C#CC(=O)O.C/C=C\C(=O)O.C=C(C)C(=O)O.C=C(C)C(=O)O.C=C(F)C(=O)O.C=CC(=O)O.C=Cc1ccc(C(=O)O)cc1.CC#CC(=O)O.CC(=O)C(=O)O.CC(C)(C(=O)O)C(F)(F)F.CC(C)(C(=O)O)C(F)(F)F.CC(C)(C)C(=O)O.CC1(C(=O)O)CCCC1.CC1(C(=O)O)CCCCC1.CCC(C)(C)C(=O)O.CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)O.CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O.CCCCC/C=C\C/C=C\CCCCCCCC(=O)O.COc1cc(C(=O)O)ccn1.C[C@H](O)C(=O)O.Cc1ccc(C(=O)O)cc1.O=C(O)C(F)(F)F.O=C(O)CC(F)(F)F.O=C(O)c1ccncc1.[C-]#[N+]C(=C)C(=O)O.
What is the InChIKey of (Z)-but-2-enoic acid;but-2-ynoic acid;2,2-dimethylbutanoic acid;2,2-dimethylpropanoic acid;4-ethenylbenzoic acid;2-fluoroprop-2-enoic acid;(2S)-2-hydroxypropanoic acid;2-isocyanoprop-2-enoic acid;2-methoxypyridine-4-carboxylic acid;4-methylbenzoic acid;1-methylcyclohexane-1-carboxylic acid;1-methylcyclopentane-1-carboxylic acid;bis(2-methylprop-2-enoic acid);(9Z,12Z)-octadeca-9,12-dienoic acid;(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid;2-oxopropanoic acid;prop-2-enoic acid;prop-2-ynoic acid;pyridine-4-carboxylic acid;(8Z,11Z,14Z,17Z)-tricosa-8,11,14,17-tetraenoic acid;2,2,2-trifluoroacetic acid;bis(3,3,3-trifluoro-2,2-dimethylpropanoic acid);3,3,3-trifluoropropanoic acid?
The InChIKey is WMHZXFDAPRPIIK-MMEPPRCWSA-N. The full InChI is InChI=1S/C23H38O2.C18H32O2.C18H30O2.C9H8O2.C8H8O2.C8H14O2.C7H7NO3.C7H12O2.C6H5NO2.C6H12O2.2C5H7F3O2.C5H10O2.C4H3NO2.3C4H6O2.C4H4O2.C3H3F3O2.C3H3FO2.C3H6O3.C3H4O3.C3H4O2.C3H2O2.C2HF3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25;2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-7-3-5-8(6-4-7)9(10)11;1-6-2-4-7(5-3-6)8(9)10;1-8(7(9)10)5-3-2-4-6-8;1-11-6-4-5(7(9)10)2-3-8-6;1-7(6(8)9)4-2-3-5-7;8-6(9)5-1-3-7-4-2-5;1-4-6(2,3)5(7)8;2*1-4(2,3(9)10)5(6,7)8;1-5(2,3)4(6)7;1-3(5-2)4(6)7;2*1-3(2)4(5)6;2*1-2-3-4(5)6;4-3(5,6)1-2(7)8;3*1-2(4)3(5)6;2*1-2-3(4)5;3-2(4,5)1(6)7/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-22H2,1H3,(H,24,25);6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20);2-6H,1H2,(H,10,11);2-5H,1H3,(H,9,10);2-6H2,1H3,(H,9,10);2-4H,1H3,(H,9,10);2-5H2,1H3,(H,8,9);1-4H,(H,8,9);4H2,1-3H3,(H,7,8);2*1-2H3,(H,9,10);1-3H3,(H,6,7);1H2,(H,6,7);2*1H2,2H3,(H,5,6);2-3H,1H3,(H,5,6);1H3,(H,5,6);1H2,(H,7,8);1H2,(H,5,6);2,4H,1H3,(H,5,6);1H3,(H,5,6);2H,1H2,(H,4,5);1H,(H,4,5);(H,6,7)/b7-6-,10-9-,13-12-,16-15-;7-6-,10-9-;7-6-,10-9-,13-12-;;;;;;;;;;;;;;3-2-;;;;;;;;/t;;;;;;;;;;;;;;;;;;;;2-;;;;/m....................0..../s1.
What are the key properties of (Z)-but-2-enoic acid;but-2-ynoic acid;2,2-dimethylbutanoic acid;2,2-dimethylpropanoic acid;4-ethenylbenzoic acid;2-fluoroprop-2-enoic acid;(2S)-2-hydroxypropanoic acid;2-isocyanoprop-2-enoic acid;2-methoxypyridine-4-carboxylic acid;4-methylbenzoic acid;1-methylcyclohexane-1-carboxylic acid;1-methylcyclopentane-1-carboxylic acid;bis(2-methylprop-2-enoic acid);(9Z,12Z)-octadeca-9,12-dienoic acid;(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid;2-oxopropanoic acid;prop-2-enoic acid;prop-2-ynoic acid;pyridine-4-carboxylic acid;(8Z,11Z,14Z,17Z)-tricosa-8,11,14,17-tetraenoic acid;2,2,2-trifluoroacetic acid;bis(3,3,3-trifluoro-2,2-dimethylpropanoic acid);3,3,3-trifluoropropanoic acid?
(Z)-but-2-enoic acid;but-2-ynoic acid;2,2-dimethylbutanoic acid;2,2-dimethylpropanoic acid;4-ethenylbenzoic acid;2-fluoroprop-2-enoic acid;(2S)-2-hydroxypropanoic acid;2-isocyanoprop-2-enoic acid;2-methoxypyridine-4-carboxylic acid;4-methylbenzoic acid;1-methylcyclohexane-1-carboxylic acid;1-methylcyclopentane-1-carboxylic acid;bis(2-methylprop-2-enoic acid);(9Z,12Z)-octadeca-9,12-dienoic acid;(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid;2-oxopropanoic acid;prop-2-enoic acid;prop-2-ynoic acid;pyridine-4-carboxylic acid;(8Z,11Z,14Z,17Z)-tricosa-8,11,14,17-tetraenoic acid;2,2,2-trifluoroacetic acid;bis(3,3,3-trifluoro-2,2-dimethylpropanoic acid);3,3,3-trifluoropropanoic acid has a molecular weight of 3358.66 g/mol, XLogP of 37.68, 65 rotatable bonds, 26 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enoic acid;but-2-ynoic acid;2,2-dimethylbutanoic acid;2,2-dimethylpropanoic acid;4-ethenylbenzoic acid;2-fluoroprop-2-enoic acid;(2S)-2-hydroxypropanoic acid;2-isocyanoprop-2-enoic acid;2-methoxypyridine-4-carboxylic acid;4-methylbenzoic acid;1-methylcyclohexane-1-carboxylic acid;1-methylcyclopentane-1-carboxylic acid;bis(2-methylprop-2-enoic acid);(9Z,12Z)-octadeca-9,12-dienoic acid;(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid;2-oxopropanoic acid;prop-2-enoic acid;prop-2-ynoic acid;pyridine-4-carboxylic acid;(8Z,11Z,14Z,17Z)-tricosa-8,11,14,17-tetraenoic acid;2,2,2-trifluoroacetic acid;bis(3,3,3-trifluoro-2,2-dimethylpropanoic acid);3,3,3-trifluoropropanoic acid is sourced from PubChem (CID 159545479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159545479 — identifiers, structure, computed properties (public domain)
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