benzyl 3-methylbutanoate;ethane;1-(furan-2-yl)ethyl 3-methylbutanoate;furan-2-ylmethyl 3-methylbutanoate;2-(furan-2-yl)propan-2-yl 3-methylbutanoate;N-methoxy-5-methylhexan-3-imine;N-(5-methylhexan-3-ylidene)hydroxylamine;1-phenylethyl 3-methylbutanoate;2-phenylpropan-2-yl 3-methylbutanoate;1-(1H-pyrrol-2-yl)ethyl 3-methylbutanoate;1H-pyrrol-2-ylmethyl 3-methylbutanoate;1-thiophen-2-ylethyl 3-methylbutanoate;thiophen-2-ylmethyl 3-methylbutanoate;2-thiophen-2-ylpropan-2-yl 3-methylbutanoate

C163H280N4O27S3 — CID 159622765

IUPACbenzyl 3-methylbutanoate;ethane;1-(furan-2-yl)ethyl 3-methylbutanoate;furan-2-ylmethyl 3-methylbutanoate;2-(furan-2-yl)propan-2-yl 3-methylbutanoate;N-methoxy-5-methylhexan-3-imine;N-(5-methylhexan-3-ylidene)hydroxylamine;1-phenylethyl 3-methylbutanoate;2-phenylpropan-2-yl 3-methylbutanoate;1-(1H-pyrrol-2-yl)ethyl 3-methylbutanoate;1H-pyrrol-2-ylmethyl 3-methylbutanoate;1-thiophen-2-ylethyl 3-methylbutanoate;thiophen-2-ylmethyl 3-methylbutanoate;2-thiophen-2-ylpropan-2-yl 3-methylbutanoate
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)CC(=O)OC(C)(C)c1ccccc1.CC(C)CC(=O)OC(C)(C)c1ccco1.CC(C)CC(=O)OC(C)(C)c1cccs1.CC(C)CC(=O)OC(C)c1ccc[nH]1.CC(C)CC(=O)OC(C)c1ccccc1.CC(C)CC(=O)OC(C)c1ccco1.CC(C)CC(=O)OC(C)c1cccs1.CC(C)CC(=O)OCc1ccc[nH]1.CC(C)CC(=O)OCc1ccccc1.CC(C)CC(=O)OCc1ccco1.CC(C)CC(=O)OCc1cccs1.CCC(CC(C)C)=NO.CCC(CC(C)C)=NOC
InChIInChI=1S/C14H20O2.C13H18O2.C12H18O3.C12H18O2S.C12H16O2.C11H17NO2.C11H16O3.C11H16O2S.C10H15NO2.C10H14O3.C10H14O2S.C8H17NO.C7H15NO.11C2H6/c1-11(2)10-13(15)16-14(3,4)12-8-6-5-7-9-12;1-10(2)9-13(14)15-11(3)12-7-5-4-6-8-12;1-9(2)8-11(13)15-12(3,4)10-6-5-7-14-10;1-9(2)8-11(13)14-12(3,4)10-6-5-7-15-10;1-10(2)8-12(13)14-9-11-6-4-3-5-7-11;1-8(2)7-11(13)14-9(3)10-5-4-6-12-10;1-8(2)7-11(12)14-9(3)10-5-4-6-13-10;1-8(2)7-11(12)13-9(3)10-5-4-6-14-10;1-8(2)6-10(12)13-7-9-4-3-5-11-9;1-8(2)6-10(11)13-7-9-4-3-5-12-9;1-8(2)6-10(11)12-7-9-4-3-5-13-9;1-5-8(9-10-4)6-7(2)3;1-4-7(8-9)5-6(2)3;11*1-2/h5-9,11H,10H2,1-4H3;4-8,10-11H,9H2,1-3H3;2*5-7,9H,8H2,1-4H3;3-7,10H,8-9H2,1-2H3;4-6,8-9,12H,7H2,1-3H3;2*4-6,8-9H,7H2,1-3H3;3-5,8,11H,6-7H2,1-2H3;2*3-5,8H,6-7H2,1-2H3;7H,5-6H2,1-4H3;6,9H,4-5H2,1-3H3;11*1-2H3
InChIKeyMOCGFLGANMEDAK-UHFFFAOYSA-N
MW2824.23 g/mol
LogP48.61
Rot. Bonds51

About benzyl 3-methylbutanoate;ethane;1-(furan-2-yl)ethyl 3-methylbutanoate;furan-2-ylmethyl 3-methylbutanoate;2-(furan-2-yl)propan-2-yl 3-methylbutanoate;N-methoxy-5-methylhexan-3-imine;N-(5-methylhexan-3-ylidene)hydroxylamine;1-phenylethyl 3-methylbutanoate;2-phenylpropan-2-yl 3-methylbutanoate;1-(1H-pyrrol-2-yl)ethyl 3-methylbutanoate;1H-pyrrol-2-ylmethyl 3-methylbutanoate;1-thiophen-2-ylethyl 3-methylbutanoate;thiophen-2-ylmethyl 3-methylbutanoate;2-thiophen-2-ylpropan-2-yl 3-methylbutanoate

benzyl 3-methylbutanoate;ethane;1-(furan-2-yl)ethyl 3-methylbutanoate;furan-2-ylmethyl 3-methylbutanoate;2-(furan-2-yl)propan-2-yl 3-methylbutanoate;N-methoxy-5-methylhexan-3-imine;N-(5-methylhexan-3-ylidene)hydroxylamine;1-phenylethyl 3-methylbutanoate;2-phenylpropan-2-yl 3-methylbutanoate;1-(1H-pyrrol-2-yl)ethyl 3-methylbutanoate;1H-pyrrol-2-ylmethyl 3-methylbutanoate;1-thiophen-2-ylethyl 3-methylbutanoate;thiophen-2-ylmethyl 3-methylbutanoate;2-thiophen-2-ylpropan-2-yl 3-methylbutanoate (PubChem CID 159622765) has the molecular formula C163H280N4O27S3 and a molecular weight of 2824.23 g/mol. Its IUPAC name is benzyl 3-methylbutanoate;ethane;1-(furan-2-yl)ethyl 3-methylbutanoate;furan-2-ylmethyl 3-methylbutanoate;2-(furan-2-yl)propan-2-yl 3-methylbutanoate;N-methoxy-5-methylhexan-3-imine;N-(5-methylhexan-3-ylidene)hydroxylamine;1-phenylethyl 3-methylbutanoate;2-phenylpropan-2-yl 3-methylbutanoate;1-(1H-pyrrol-2-yl)ethyl 3-methylbutanoate;1H-pyrrol-2-ylmethyl 3-methylbutanoate;1-thiophen-2-ylethyl 3-methylbutanoate;thiophen-2-ylmethyl 3-methylbutanoate;2-thiophen-2-ylpropan-2-yl 3-methylbutanoate.

Molecular Properties

Compound Namebenzyl 3-methylbutanoate;ethane;1-(furan-2-yl)ethyl 3-methylbutanoate;furan-2-ylmethyl 3-methylbutanoate;2-(furan-2-yl)propan-2-yl 3-methylbutanoate;N-methoxy-5-methylhexan-3-imine;N-(5-methylhexan-3-ylidene)hydroxylamine;1-phenylethyl 3-methylbutanoate;2-phenylpropan-2-yl 3-methylbutanoate;1-(1H-pyrrol-2-yl)ethyl 3-methylbutanoate;1H-pyrrol-2-ylmethyl 3-methylbutanoate;1-thiophen-2-ylethyl 3-methylbutanoate;thiophen-2-ylmethyl 3-methylbutanoate;2-thiophen-2-ylpropan-2-yl 3-methylbutanoate
PubChem CID159622765
Molecular FormulaC163H280N4O27S3
Molecular Weight2824.23 g/mol
Exact Mass2821.98
IUPAC Namebenzyl 3-methylbutanoate;ethane;1-(furan-2-yl)ethyl 3-methylbutanoate;furan-2-ylmethyl 3-methylbutanoate;2-(furan-2-yl)propan-2-yl 3-methylbutanoate;N-methoxy-5-methylhexan-3-imine;N-(5-methylhexan-3-ylidene)hydroxylamine;1-phenylethyl 3-methylbutanoate;2-phenylpropan-2-yl 3-methylbutanoate;1-(1H-pyrrol-2-yl)ethyl 3-methylbutanoate;1H-pyrrol-2-ylmethyl 3-methylbutanoate;1-thiophen-2-ylethyl 3-methylbutanoate;thiophen-2-ylmethyl 3-methylbutanoate;2-thiophen-2-ylpropan-2-yl 3-methylbutanoate
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)CC(=O)OC(C)(C)c1ccccc1.CC(C)CC(=O)OC(C)(C)c1ccco1.CC(C)CC(=O)OC(C)(C)c1cccs1.CC(C)CC(=O)OC(C)c1ccc[nH]1.CC(C)CC(=O)OC(C)c1ccccc1.CC(C)CC(=O)OC(C)c1ccco1.CC(C)CC(=O)OC(C)c1cccs1.CC(C)CC(=O)OCc1ccc[nH]1.CC(C)CC(=O)OCc1ccccc1.CC(C)CC(=O)OCc1ccco1.CC(C)CC(=O)OCc1cccs1.CCC(CC(C)C)=NO.CCC(CC(C)C)=NOC
InChIInChI=1S/C14H20O2.C13H18O2.C12H18O3.C12H18O2S.C12H16O2.C11H17NO2.C11H16O3.C11H16O2S.C10H15NO2.C10H14O3.C10H14O2S.C8H17NO.C7H15NO.11C2H6/c1-11(2)10-13(15)16-14(3,4)12-8-6-5-7-9-12;1-10(2)9-13(14)15-11(3)12-7-5-4-6-8-12;1-9(2)8-11(13)15-12(3,4)10-6-5-7-14-10;1-9(2)8-11(13)14-12(3,4)10-6-5-7-15-10;1-10(2)8-12(13)14-9-11-6-4-3-5-7-11;1-8(2)7-11(13)14-9(3)10-5-4-6-12-10;1-8(2)7-11(12)14-9(3)10-5-4-6-13-10;1-8(2)7-11(12)13-9(3)10-5-4-6-14-10;1-8(2)6-10(12)13-7-9-4-3-5-11-9;1-8(2)6-10(11)13-7-9-4-3-5-12-9;1-8(2)6-10(11)12-7-9-4-3-5-13-9;1-5-8(9-10-4)6-7(2)3;1-4-7(8-9)5-6(2)3;11*1-2/h5-9,11H,10H2,1-4H3;4-8,10-11H,9H2,1-3H3;2*5-7,9H,8H2,1-4H3;3-7,10H,8-9H2,1-2H3;4-6,8-9,12H,7H2,1-3H3;2*4-6,8-9H,7H2,1-3H3;3-5,8,11H,6-7H2,1-2H3;2*3-5,8H,6-7H2,1-2H3;7H,5-6H2,1-4H3;6,9H,4-5H2,1-3H3;11*1-2H3
InChIKeyMOCGFLGANMEDAK-UHFFFAOYSA-N
XLogP48.61
TPSA414.48 Ų
H-Bond Donors3
H-Bond Acceptors32
Rotatable Bonds51
Heavy Atoms197
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002824.23
LogP ≤ 548.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze benzyl 3-methylbutanoate;ethane;1-(furan-2-yl)ethyl 3-methylbutanoate;furan-2-ylmethyl 3-methylbutanoate;2-(furan-2-yl)propan-2-yl 3-methylbutanoate;N-methoxy-5-methylhexan-3-imine;N-(5-methylhexan-3-ylidene)hydroxylamine;1-phenylethyl 3-methylbutanoate;2-phenylpropan-2-yl 3-methylbutanoate;1-(1H-pyrrol-2-yl)ethyl 3-methylbutanoate;1H-pyrrol-2-ylmethyl 3-methylbutanoate;1-thiophen-2-ylethyl 3-methylbutanoate;thiophen-2-ylmethyl 3-methylbutanoate;2-thiophen-2-ylpropan-2-yl 3-methylbutanoate with MolForge

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Related Compounds

[1-Methyl-1-[6-(4-phenylbutoxy)hexyl]pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;[1-methyl-1-(2-phenylmethoxyethyl)pyrrolidin-1-ium-3-yl] 2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate;[1-methyl-1-(3-pyrrol-1-ylpropyl)pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;tris(2,2,2-trifluoroacetate)
CID 142817752
2-(1-benzothiophen-2-yl)-3-(methoxymethyl)-3-methyloxetane;2-(4-cyclohexyl-3,3-dimethyloxetan-2-yl)furan;2-(3,3-dimethoxy-4-methyloxetan-2-yl)furan;2-(3,3-dimethyl-4-propan-2-yloxetan-2-yl)furan;2-(3,3-dimethyl-4-propan-2-yloxetan-2-yl)-1-(2-methoxyethyl)pyrrole;2-(3,3-dimethyl-4-propan-2-yloxetan-2-yl)-1H-pyrrole;2-[3,3-dimethyl-4-(propoxymethyl)oxetan-2-yl]furan;2-[7-(3,3-dimethyl-4-thiophen-2-yloxetan-2-yl)heptyl]-3,3-dimethyl-4-thiophen-2-yloxetane;1-ethyl-2-[3-(methoxymethyl)-3-methyloxetan-2-yl]pyrrole;[3-(furan-2-yl)-2,2-dimethylcyclobutyl]methyl 2-methylpropanoate;[2-(furan-2-yl)-3,4-dimethyloxetan-3-yl]methyl acetate;2-hexyl-4-thiophen-2-yl-3,3-bis(trifluoromethyl)oxetane;2-methoxy-3,3-dimethyl-4-thiophen-2-yloxetane;2-[5-(methoxymethyl)thiophen-2-yl]-3,3-dimethyloxetane;1-methyl-3-thiophen-2-yl-2-oxaspiro[3.5]nonane
CID 160484954
CID 160591201
CID 160591201
2-(furan-2-yl)-3-piperidin-1-yl-3-pyrrolidin-1-yl-6-(1H-pyrrol-2-yl)-2-thiophen-2-ylmorpholine
CID 91402246
2-[4-(4-oxo-3,1-benzoxazin-2-yl)furan-2-yl]-3,1-benzoxazin-4-one;2-[5-(4-oxo-3,1-benzoxazin-2-yl)furan-2-yl]-3,1-benzoxazin-4-one;2-[6-(4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]-3,1-benzoxazin-4-one;2-[6-(4-oxo-3,1-benzoxazin-2-yl)-3-pyridinyl]-3,1-benzoxazin-4-one;2-[4-(4-oxo-3,1-benzoxazin-2-yl)-1H-pyrrol-2-yl]-3,1-benzoxazin-4-one;2-[5-(4-oxo-3,1-benzoxazin-2-yl)-1H-pyrrol-2-yl]-3,1-benzoxazin-4-one;2-[4-(4-oxo-3,1-benzoxazin-2-yl)thiophen-2-yl]-3,1-benzoxazin-4-one;2-[5-(4-oxo-3,1-benzoxazin-2-yl)thiophen-2-yl]-3,1-benzoxazin-4-one
CID 157277033
tert-butyl 2-(5-methoxycarbonyl-1H-pyrrol-3-yl)pyrrole-1-carboxylate;ethane;1-(furan-2-yl)-N-methylmethanamine;methyl 3-acetamidocyclopenta-1,3-diene-1-carboxylate;methyl 5-acetyloxy-1-hydroxypyrrole-2-carboxylate;methyl 1-(2-methylpropanoyl)pyrrole-2-carboxylate;methyl 3-pyridin-3-ylcyclopenta-1,3-diene-1-carboxylate;methyl 4-thiophen-3-yl-1H-pyrrole-2-carboxylate;methyl 3,4,5-tri(thiophen-3-yl)-1H-pyrrole-2-carboxylate;propan-2-yl 3-benzamidocyclopenta-1,3-diene-1-carboxylate
CID 157856861
CID 158115608
CID 158115608
2-propan-2-ylfuran;3-propan-2-ylfuran;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-yl-1H-pyrrole;3-propan-2-yl-1H-pyrrole;2-propan-2-ylthiophene;3-propan-2-ylthiophene
CID 158250190
2-[2-[3,5-bis[3-(furan-2-yl)thiophen-2-yl]phenyl]thiophen-3-yl]furan;2-[3,5-bis(3-phenylfuran-2-yl)phenyl]-3-phenylfuran;2-[3,5-bis(3-phenyl-1H-pyrrol-2-yl)phenyl]-3-phenyl-1H-pyrrole;2-[3,5-bis(3-phenylthiophen-2-yl)phenyl]-3-phenylthiophene;2-[3,5-bis(3-thiophen-2-ylthiophen-2-yl)phenyl]-3-thiophen-2-ylthiophene
CID 158279309
2-(2-methylpropyl)-3-propan-2-ylfuran;3-(2-methylpropyl)-2-propan-2-ylfuran;3-(2-methylpropyl)-4-propan-2-ylfuran;4-(2-methylpropyl)-5-propan-2-yl-2H-pyran;5-(2-methylpropyl)-4-propan-2-yl-2H-pyran;5-(2-methylpropyl)-6-propan-2-yl-2H-pyran;6-(2-methylpropyl)-5-propan-2-yl-2H-pyran;2-(2-methylpropyl)-3-propan-2-yl-1H-pyrrole;3-(2-methylpropyl)-2-propan-2-yl-1H-pyrrole;3-(2-methylpropyl)-4-propan-2-yl-1H-pyrrole;2-(2-methylpropyl)-3-propan-2-ylthiophene;3-(2-methylpropyl)-2-propan-2-ylthiophene;3-(2-methylpropyl)-4-propan-2-ylthiophene;3-(2-methylpropyl)-4-propan-2-yl-2H-thiopyran;4-(2-methylpropyl)-3-propan-2-yl-2H-thiopyran;5-(2-methylpropyl)-6-propan-2-yl-2H-thiopyran;6-(2-methylpropyl)-5-propan-2-yl-2H-thiopyran
CID 158443467
2-[3,5-bis(3-phenylfuran-2-yl)phenyl]-3-phenylfuran;2-[3,5-bis(3-phenyl-1H-pyrrol-2-yl)phenyl]-3-phenyl-1H-pyrrole;2-[3,5-bis(3-phenylthiophen-2-yl)phenyl]-3-phenylthiophene;2-[3,5-bis(3-thiophen-2-ylthiophen-2-yl)phenyl]-3-thiophen-2-ylthiophene
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2-[4-(4-oxo-3,1-benzoxazin-2-yl)furan-2-yl]-3,1-benzoxazin-4-one;2-[5-(4-oxo-3,1-benzoxazin-2-yl)furan-2-yl]-3,1-benzoxazin-4-one;2-[6-(4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]-3,1-benzoxazin-4-one;2-[4-(4-oxo-3,1-benzoxazin-2-yl)-1H-pyrrol-2-yl]-3,1-benzoxazin-4-one;2-[5-(4-oxo-3,1-benzoxazin-2-yl)-1H-pyrrol-2-yl]-3,1-benzoxazin-4-one;2-[4-(4-oxo-3,1-benzoxazin-2-yl)thiophen-2-yl]-3,1-benzoxazin-4-one;2-[5-(4-oxo-3,1-benzoxazin-2-yl)thiophen-2-yl]-3,1-benzoxazin-4-one
CID 159431038

Frequently Asked Questions

What is the IUPAC name of benzyl 3-methylbutanoate;ethane;1-(furan-2-yl)ethyl 3-methylbutanoate;furan-2-ylmethyl 3-methylbutanoate;2-(furan-2-yl)propan-2-yl 3-methylbutanoate;N-methoxy-5-methylhexan-3-imine;N-(5-methylhexan-3-ylidene)hydroxylamine;1-phenylethyl 3-methylbutanoate;2-phenylpropan-2-yl 3-methylbutanoate;1-(1H-pyrrol-2-yl)ethyl 3-methylbutanoate;1H-pyrrol-2-ylmethyl 3-methylbutanoate;1-thiophen-2-ylethyl 3-methylbutanoate;thiophen-2-ylmethyl 3-methylbutanoate;2-thiophen-2-ylpropan-2-yl 3-methylbutanoate?
The IUPAC name of benzyl 3-methylbutanoate;ethane;1-(furan-2-yl)ethyl 3-methylbutanoate;furan-2-ylmethyl 3-methylbutanoate;2-(furan-2-yl)propan-2-yl 3-methylbutanoate;N-methoxy-5-methylhexan-3-imine;N-(5-methylhexan-3-ylidene)hydroxylamine;1-phenylethyl 3-methylbutanoate;2-phenylpropan-2-yl 3-methylbutanoate;1-(1H-pyrrol-2-yl)ethyl 3-methylbutanoate;1H-pyrrol-2-ylmethyl 3-methylbutanoate;1-thiophen-2-ylethyl 3-methylbutanoate;thiophen-2-ylmethyl 3-methylbutanoate;2-thiophen-2-ylpropan-2-yl 3-methylbutanoate (CID 159622765) is benzyl 3-methylbutanoate;ethane;1-(furan-2-yl)ethyl 3-methylbutanoate;furan-2-ylmethyl 3-methylbutanoate;2-(furan-2-yl)propan-2-yl 3-methylbutanoate;N-methoxy-5-methylhexan-3-imine;N-(5-methylhexan-3-ylidene)hydroxylamine;1-phenylethyl 3-methylbutanoate;2-phenylpropan-2-yl 3-methylbutanoate;1-(1H-pyrrol-2-yl)ethyl 3-methylbutanoate;1H-pyrrol-2-ylmethyl 3-methylbutanoate;1-thiophen-2-ylethyl 3-methylbutanoate;thiophen-2-ylmethyl 3-methylbutanoate;2-thiophen-2-ylpropan-2-yl 3-methylbutanoate.
What is the SMILES notation for benzyl 3-methylbutanoate;ethane;1-(furan-2-yl)ethyl 3-methylbutanoate;furan-2-ylmethyl 3-methylbutanoate;2-(furan-2-yl)propan-2-yl 3-methylbutanoate;N-methoxy-5-methylhexan-3-imine;N-(5-methylhexan-3-ylidene)hydroxylamine;1-phenylethyl 3-methylbutanoate;2-phenylpropan-2-yl 3-methylbutanoate;1-(1H-pyrrol-2-yl)ethyl 3-methylbutanoate;1H-pyrrol-2-ylmethyl 3-methylbutanoate;1-thiophen-2-ylethyl 3-methylbutanoate;thiophen-2-ylmethyl 3-methylbutanoate;2-thiophen-2-ylpropan-2-yl 3-methylbutanoate?
The canonical SMILES for benzyl 3-methylbutanoate;ethane;1-(furan-2-yl)ethyl 3-methylbutanoate;furan-2-ylmethyl 3-methylbutanoate;2-(furan-2-yl)propan-2-yl 3-methylbutanoate;N-methoxy-5-methylhexan-3-imine;N-(5-methylhexan-3-ylidene)hydroxylamine;1-phenylethyl 3-methylbutanoate;2-phenylpropan-2-yl 3-methylbutanoate;1-(1H-pyrrol-2-yl)ethyl 3-methylbutanoate;1H-pyrrol-2-ylmethyl 3-methylbutanoate;1-thiophen-2-ylethyl 3-methylbutanoate;thiophen-2-ylmethyl 3-methylbutanoate;2-thiophen-2-ylpropan-2-yl 3-methylbutanoate is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)CC(=O)OC(C)(C)c1ccccc1.CC(C)CC(=O)OC(C)(C)c1ccco1.CC(C)CC(=O)OC(C)(C)c1cccs1.CC(C)CC(=O)OC(C)c1ccc[nH]1.CC(C)CC(=O)OC(C)c1ccccc1.CC(C)CC(=O)OC(C)c1ccco1.CC(C)CC(=O)OC(C)c1cccs1.CC(C)CC(=O)OCc1ccc[nH]1.CC(C)CC(=O)OCc1ccccc1.CC(C)CC(=O)OCc1ccco1.CC(C)CC(=O)OCc1cccs1.CCC(CC(C)C)=NO.CCC(CC(C)C)=NOC.
What is the InChIKey of benzyl 3-methylbutanoate;ethane;1-(furan-2-yl)ethyl 3-methylbutanoate;furan-2-ylmethyl 3-methylbutanoate;2-(furan-2-yl)propan-2-yl 3-methylbutanoate;N-methoxy-5-methylhexan-3-imine;N-(5-methylhexan-3-ylidene)hydroxylamine;1-phenylethyl 3-methylbutanoate;2-phenylpropan-2-yl 3-methylbutanoate;1-(1H-pyrrol-2-yl)ethyl 3-methylbutanoate;1H-pyrrol-2-ylmethyl 3-methylbutanoate;1-thiophen-2-ylethyl 3-methylbutanoate;thiophen-2-ylmethyl 3-methylbutanoate;2-thiophen-2-ylpropan-2-yl 3-methylbutanoate?
The InChIKey is MOCGFLGANMEDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2.C13H18O2.C12H18O3.C12H18O2S.C12H16O2.C11H17NO2.C11H16O3.C11H16O2S.C10H15NO2.C10H14O3.C10H14O2S.C8H17NO.C7H15NO.11C2H6/c1-11(2)10-13(15)16-14(3,4)12-8-6-5-7-9-12;1-10(2)9-13(14)15-11(3)12-7-5-4-6-8-12;1-9(2)8-11(13)15-12(3,4)10-6-5-7-14-10;1-9(2)8-11(13)14-12(3,4)10-6-5-7-15-10;1-10(2)8-12(13)14-9-11-6-4-3-5-7-11;1-8(2)7-11(13)14-9(3)10-5-4-6-12-10;1-8(2)7-11(12)14-9(3)10-5-4-6-13-10;1-8(2)7-11(12)13-9(3)10-5-4-6-14-10;1-8(2)6-10(12)13-7-9-4-3-5-11-9;1-8(2)6-10(11)13-7-9-4-3-5-12-9;1-8(2)6-10(11)12-7-9-4-3-5-13-9;1-5-8(9-10-4)6-7(2)3;1-4-7(8-9)5-6(2)3;11*1-2/h5-9,11H,10H2,1-4H3;4-8,10-11H,9H2,1-3H3;2*5-7,9H,8H2,1-4H3;3-7,10H,8-9H2,1-2H3;4-6,8-9,12H,7H2,1-3H3;2*4-6,8-9H,7H2,1-3H3;3-5,8,11H,6-7H2,1-2H3;2*3-5,8H,6-7H2,1-2H3;7H,5-6H2,1-4H3;6,9H,4-5H2,1-3H3;11*1-2H3.
What are the key properties of benzyl 3-methylbutanoate;ethane;1-(furan-2-yl)ethyl 3-methylbutanoate;furan-2-ylmethyl 3-methylbutanoate;2-(furan-2-yl)propan-2-yl 3-methylbutanoate;N-methoxy-5-methylhexan-3-imine;N-(5-methylhexan-3-ylidene)hydroxylamine;1-phenylethyl 3-methylbutanoate;2-phenylpropan-2-yl 3-methylbutanoate;1-(1H-pyrrol-2-yl)ethyl 3-methylbutanoate;1H-pyrrol-2-ylmethyl 3-methylbutanoate;1-thiophen-2-ylethyl 3-methylbutanoate;thiophen-2-ylmethyl 3-methylbutanoate;2-thiophen-2-ylpropan-2-yl 3-methylbutanoate?
benzyl 3-methylbutanoate;ethane;1-(furan-2-yl)ethyl 3-methylbutanoate;furan-2-ylmethyl 3-methylbutanoate;2-(furan-2-yl)propan-2-yl 3-methylbutanoate;N-methoxy-5-methylhexan-3-imine;N-(5-methylhexan-3-ylidene)hydroxylamine;1-phenylethyl 3-methylbutanoate;2-phenylpropan-2-yl 3-methylbutanoate;1-(1H-pyrrol-2-yl)ethyl 3-methylbutanoate;1H-pyrrol-2-ylmethyl 3-methylbutanoate;1-thiophen-2-ylethyl 3-methylbutanoate;thiophen-2-ylmethyl 3-methylbutanoate;2-thiophen-2-ylpropan-2-yl 3-methylbutanoate has a molecular weight of 2824.23 g/mol, XLogP of 48.61, 51 rotatable bonds, 3 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-methylbutanoate;ethane;1-(furan-2-yl)ethyl 3-methylbutanoate;furan-2-ylmethyl 3-methylbutanoate;2-(furan-2-yl)propan-2-yl 3-methylbutanoate;N-methoxy-5-methylhexan-3-imine;N-(5-methylhexan-3-ylidene)hydroxylamine;1-phenylethyl 3-methylbutanoate;2-phenylpropan-2-yl 3-methylbutanoate;1-(1H-pyrrol-2-yl)ethyl 3-methylbutanoate;1H-pyrrol-2-ylmethyl 3-methylbutanoate;1-thiophen-2-ylethyl 3-methylbutanoate;thiophen-2-ylmethyl 3-methylbutanoate;2-thiophen-2-ylpropan-2-yl 3-methylbutanoate is sourced from PubChem (CID 159622765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).