1-cyclopropyl-4-methylpentan-3-one;7,7-difluoro-2-methyloctan-3-one;1-(1,4-dimethylpyrazol-5-yl)-4-methylpentan-3-one;1-(1-ethylpyrrol-3-yl)-2-methylpropan-1-one;1-methyl-2-(3-methylbut-1-en-2-yl)indole;1-methyl-5-(3-methyl-2-methylidenebutoxy)pyrazole;5-methyl-4-(4-methyl-3-methylidenepentyl)-1,3-thiazole;4-methyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)pentan-3-one;4-methyl-1-(2-methyl-1,3-thiazol-4-yl)pentan-3-one;3-methyl-1-(oxan-4-yloxy)butan-2-one;3-methyl-1-phenoxybutan-2-one;4-methyl-1-phenylpentan-3-one

C126H192F2N10O13S3 — CID 158909619

IUPAC1-cyclopropyl-4-methylpentan-3-one;7,7-difluoro-2-methyloctan-3-one;1-(1,4-dimethylpyrazol-5-yl)-4-methylpentan-3-one;1-(1-ethylpyrrol-3-yl)-2-methylpropan-1-one;1-methyl-2-(3-methylbut-1-en-2-yl)indole;1-methyl-5-(3-methyl-2-methylidenebutoxy)pyrazole;5-methyl-4-(4-methyl-3-methylidenepentyl)-1,3-thiazole;4-methyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)pentan-3-one;4-methyl-1-(2-methyl-1,3-thiazol-4-yl)pentan-3-one;3-methyl-1-(oxan-4-yloxy)butan-2-one;3-methyl-1-phenoxybutan-2-one;4-methyl-1-phenylpentan-3-one
SMILESC=C(CCc1ncsc1C)C(C)C.C=C(COc1ccnn1C)C(C)C.C=C(c1cc2ccccc2n1C)C(C)C.CC(C)C(=O)CCC1CC1.CC(C)C(=O)CCCC(C)(F)F.CC(C)C(=O)CCc1ccccc1.CC(C)C(=O)COC1CCOCC1.CC(C)C(=O)COc1ccccc1.CCn1ccc(C(=O)C(C)C)c1.Cc1cnn(C)c1CCC(=O)C(C)C.Cc1nc(CCC(=O)C(C)C)cs1.Cc1nnc(CCC(=O)C(C)C)s1
InChIInChI=1S/C14H17N.C12H16O.C11H18N2O.C11H17NS.C11H14O2.C10H16N2O.C10H15NOS.C10H15NO.C10H18O3.C9H16F2O.C9H14N2OS.C9H16O/c1-10(2)11(3)14-9-12-7-5-6-8-13(12)15(14)4;1-10(2)12(13)9-8-11-6-4-3-5-7-11;1-8(2)11(14)6-5-10-9(3)7-12-13(10)4;1-8(2)9(3)5-6-11-10(4)13-7-12-11;1-9(2)11(12)8-13-10-6-4-3-5-7-10;1-8(2)9(3)7-13-10-5-6-11-12(10)4;1-7(2)10(12)5-4-9-6-13-8(3)11-9;1-4-11-6-5-9(7-11)10(12)8(2)3;1-8(2)10(11)7-13-9-3-5-12-6-4-9;1-7(2)8(12)5-4-6-9(3,10)11;1-6(2)8(12)4-5-9-11-10-7(3)13-9;1-7(2)9(10)6-5-8-3-4-8/h5-10H,3H2,1-2,4H3;3-7,10H,8-9H2,1-2H3;7-8H,5-6H2,1-4H3;7-8H,3,5-6H2,1-2,4H3;3-7,9H,8H2,1-2H3;5-6,8H,3,7H2,1-2,4H3;6-7H,4-5H2,1-3H3;5-8H,4H2,1-3H3;8-9H,3-7H2,1-2H3;7H,4-6H2,1-3H3;6H,4-5H2,1-3H3;7-8H,3-6H2,1-2H3
InChIKeyJGMAZALCSFXXKI-UHFFFAOYSA-N
MW2189.18 g/mol
LogP30.28
Rot. Bonds46

About 1-cyclopropyl-4-methylpentan-3-one;7,7-difluoro-2-methyloctan-3-one;1-(1,4-dimethylpyrazol-5-yl)-4-methylpentan-3-one;1-(1-ethylpyrrol-3-yl)-2-methylpropan-1-one;1-methyl-2-(3-methylbut-1-en-2-yl)indole;1-methyl-5-(3-methyl-2-methylidenebutoxy)pyrazole;5-methyl-4-(4-methyl-3-methylidenepentyl)-1,3-thiazole;4-methyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)pentan-3-one;4-methyl-1-(2-methyl-1,3-thiazol-4-yl)pentan-3-one;3-methyl-1-(oxan-4-yloxy)butan-2-one;3-methyl-1-phenoxybutan-2-one;4-methyl-1-phenylpentan-3-one

1-cyclopropyl-4-methylpentan-3-one;7,7-difluoro-2-methyloctan-3-one;1-(1,4-dimethylpyrazol-5-yl)-4-methylpentan-3-one;1-(1-ethylpyrrol-3-yl)-2-methylpropan-1-one;1-methyl-2-(3-methylbut-1-en-2-yl)indole;1-methyl-5-(3-methyl-2-methylidenebutoxy)pyrazole;5-methyl-4-(4-methyl-3-methylidenepentyl)-1,3-thiazole;4-methyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)pentan-3-one;4-methyl-1-(2-methyl-1,3-thiazol-4-yl)pentan-3-one;3-methyl-1-(oxan-4-yloxy)butan-2-one;3-methyl-1-phenoxybutan-2-one;4-methyl-1-phenylpentan-3-one (PubChem CID 158909619) has the molecular formula C126H192F2N10O13S3 and a molecular weight of 2189.18 g/mol. Its IUPAC name is 1-cyclopropyl-4-methylpentan-3-one;7,7-difluoro-2-methyloctan-3-one;1-(1,4-dimethylpyrazol-5-yl)-4-methylpentan-3-one;1-(1-ethylpyrrol-3-yl)-2-methylpropan-1-one;1-methyl-2-(3-methylbut-1-en-2-yl)indole;1-methyl-5-(3-methyl-2-methylidenebutoxy)pyrazole;5-methyl-4-(4-methyl-3-methylidenepentyl)-1,3-thiazole;4-methyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)pentan-3-one;4-methyl-1-(2-methyl-1,3-thiazol-4-yl)pentan-3-one;3-methyl-1-(oxan-4-yloxy)butan-2-one;3-methyl-1-phenoxybutan-2-one;4-methyl-1-phenylpentan-3-one.

Molecular Properties

Compound Name1-cyclopropyl-4-methylpentan-3-one;7,7-difluoro-2-methyloctan-3-one;1-(1,4-dimethylpyrazol-5-yl)-4-methylpentan-3-one;1-(1-ethylpyrrol-3-yl)-2-methylpropan-1-one;1-methyl-2-(3-methylbut-1-en-2-yl)indole;1-methyl-5-(3-methyl-2-methylidenebutoxy)pyrazole;5-methyl-4-(4-methyl-3-methylidenepentyl)-1,3-thiazole;4-methyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)pentan-3-one;4-methyl-1-(2-methyl-1,3-thiazol-4-yl)pentan-3-one;3-methyl-1-(oxan-4-yloxy)butan-2-one;3-methyl-1-phenoxybutan-2-one;4-methyl-1-phenylpentan-3-one
PubChem CID158909619
Molecular FormulaC126H192F2N10O13S3
Molecular Weight2189.18 g/mol
Exact Mass2187.38
IUPAC Name1-cyclopropyl-4-methylpentan-3-one;7,7-difluoro-2-methyloctan-3-one;1-(1,4-dimethylpyrazol-5-yl)-4-methylpentan-3-one;1-(1-ethylpyrrol-3-yl)-2-methylpropan-1-one;1-methyl-2-(3-methylbut-1-en-2-yl)indole;1-methyl-5-(3-methyl-2-methylidenebutoxy)pyrazole;5-methyl-4-(4-methyl-3-methylidenepentyl)-1,3-thiazole;4-methyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)pentan-3-one;4-methyl-1-(2-methyl-1,3-thiazol-4-yl)pentan-3-one;3-methyl-1-(oxan-4-yloxy)butan-2-one;3-methyl-1-phenoxybutan-2-one;4-methyl-1-phenylpentan-3-one
SMILESC=C(CCc1ncsc1C)C(C)C.C=C(COc1ccnn1C)C(C)C.C=C(c1cc2ccccc2n1C)C(C)C.CC(C)C(=O)CCC1CC1.CC(C)C(=O)CCCC(C)(F)F.CC(C)C(=O)CCc1ccccc1.CC(C)C(=O)COC1CCOCC1.CC(C)C(=O)COc1ccccc1.CCn1ccc(C(=O)C(C)C)c1.Cc1cnn(C)c1CCC(=O)C(C)C.Cc1nc(CCC(=O)C(C)C)cs1.Cc1nnc(CCC(=O)C(C)C)s1
InChIInChI=1S/C14H17N.C12H16O.C11H18N2O.C11H17NS.C11H14O2.C10H16N2O.C10H15NOS.C10H15NO.C10H18O3.C9H16F2O.C9H14N2OS.C9H16O/c1-10(2)11(3)14-9-12-7-5-6-8-13(12)15(14)4;1-10(2)12(13)9-8-11-6-4-3-5-7-11;1-8(2)11(14)6-5-10-9(3)7-12-13(10)4;1-8(2)9(3)5-6-11-10(4)13-7-12-11;1-9(2)11(12)8-13-10-6-4-3-5-7-10;1-8(2)9(3)7-13-10-5-6-11-12(10)4;1-7(2)10(12)5-4-9-6-13-8(3)11-9;1-4-11-6-5-9(7-11)10(12)8(2)3;1-8(2)10(11)7-13-9-3-5-12-6-4-9;1-7(2)8(12)5-4-6-9(3,10)11;1-6(2)8(12)4-5-9-11-10-7(3)13-9;1-7(2)9(10)6-5-8-3-4-8/h5-10H,3H2,1-2,4H3;3-7,10H,8-9H2,1-2H3;7-8H,5-6H2,1-4H3;7-8H,3,5-6H2,1-2,4H3;3-7,9H,8H2,1-2H3;5-6,8H,3,7H2,1-2,4H3;6-7H,4-5H2,1-3H3;5-8H,4H2,1-3H3;8-9H,3-7H2,1-2H3;7H,4-6H2,1-3H3;6H,4-5H2,1-3H3;7-8H,3-6H2,1-2H3
InChIKeyJGMAZALCSFXXKI-UHFFFAOYSA-N
XLogP30.28
TPSA287.61 Ų
H-Bond Donors
H-Bond Acceptors26
Rotatable Bonds46
Heavy Atoms154
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002189.18
LogP ≤ 530.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze 1-cyclopropyl-4-methylpentan-3-one;7,7-difluoro-2-methyloctan-3-one;1-(1,4-dimethylpyrazol-5-yl)-4-methylpentan-3-one;1-(1-ethylpyrrol-3-yl)-2-methylpropan-1-one;1-methyl-2-(3-methylbut-1-en-2-yl)indole;1-methyl-5-(3-methyl-2-methylidenebutoxy)pyrazole;5-methyl-4-(4-methyl-3-methylidenepentyl)-1,3-thiazole;4-methyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)pentan-3-one;4-methyl-1-(2-methyl-1,3-thiazol-4-yl)pentan-3-one;3-methyl-1-(oxan-4-yloxy)butan-2-one;3-methyl-1-phenoxybutan-2-one;4-methyl-1-phenylpentan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-4-methylpentan-3-one;7,7-difluoro-2-methyloctan-3-one;1-(1,4-dimethylpyrazol-5-yl)-4-methylpentan-3-one;1-(1-ethylpyrrol-3-yl)-2-methylpropan-1-one;1-methyl-2-(3-methylbut-1-en-2-yl)indole;1-methyl-5-(3-methyl-2-methylidenebutoxy)pyrazole;5-methyl-4-(4-methyl-3-methylidenepentyl)-1,3-thiazole;4-methyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)pentan-3-one;4-methyl-1-(2-methyl-1,3-thiazol-4-yl)pentan-3-one;3-methyl-1-(oxan-4-yloxy)butan-2-one;3-methyl-1-phenoxybutan-2-one;4-methyl-1-phenylpentan-3-one?
The IUPAC name of 1-cyclopropyl-4-methylpentan-3-one;7,7-difluoro-2-methyloctan-3-one;1-(1,4-dimethylpyrazol-5-yl)-4-methylpentan-3-one;1-(1-ethylpyrrol-3-yl)-2-methylpropan-1-one;1-methyl-2-(3-methylbut-1-en-2-yl)indole;1-methyl-5-(3-methyl-2-methylidenebutoxy)pyrazole;5-methyl-4-(4-methyl-3-methylidenepentyl)-1,3-thiazole;4-methyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)pentan-3-one;4-methyl-1-(2-methyl-1,3-thiazol-4-yl)pentan-3-one;3-methyl-1-(oxan-4-yloxy)butan-2-one;3-methyl-1-phenoxybutan-2-one;4-methyl-1-phenylpentan-3-one (CID 158909619) is 1-cyclopropyl-4-methylpentan-3-one;7,7-difluoro-2-methyloctan-3-one;1-(1,4-dimethylpyrazol-5-yl)-4-methylpentan-3-one;1-(1-ethylpyrrol-3-yl)-2-methylpropan-1-one;1-methyl-2-(3-methylbut-1-en-2-yl)indole;1-methyl-5-(3-methyl-2-methylidenebutoxy)pyrazole;5-methyl-4-(4-methyl-3-methylidenepentyl)-1,3-thiazole;4-methyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)pentan-3-one;4-methyl-1-(2-methyl-1,3-thiazol-4-yl)pentan-3-one;3-methyl-1-(oxan-4-yloxy)butan-2-one;3-methyl-1-phenoxybutan-2-one;4-methyl-1-phenylpentan-3-one.
What is the SMILES notation for 1-cyclopropyl-4-methylpentan-3-one;7,7-difluoro-2-methyloctan-3-one;1-(1,4-dimethylpyrazol-5-yl)-4-methylpentan-3-one;1-(1-ethylpyrrol-3-yl)-2-methylpropan-1-one;1-methyl-2-(3-methylbut-1-en-2-yl)indole;1-methyl-5-(3-methyl-2-methylidenebutoxy)pyrazole;5-methyl-4-(4-methyl-3-methylidenepentyl)-1,3-thiazole;4-methyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)pentan-3-one;4-methyl-1-(2-methyl-1,3-thiazol-4-yl)pentan-3-one;3-methyl-1-(oxan-4-yloxy)butan-2-one;3-methyl-1-phenoxybutan-2-one;4-methyl-1-phenylpentan-3-one?
The canonical SMILES for 1-cyclopropyl-4-methylpentan-3-one;7,7-difluoro-2-methyloctan-3-one;1-(1,4-dimethylpyrazol-5-yl)-4-methylpentan-3-one;1-(1-ethylpyrrol-3-yl)-2-methylpropan-1-one;1-methyl-2-(3-methylbut-1-en-2-yl)indole;1-methyl-5-(3-methyl-2-methylidenebutoxy)pyrazole;5-methyl-4-(4-methyl-3-methylidenepentyl)-1,3-thiazole;4-methyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)pentan-3-one;4-methyl-1-(2-methyl-1,3-thiazol-4-yl)pentan-3-one;3-methyl-1-(oxan-4-yloxy)butan-2-one;3-methyl-1-phenoxybutan-2-one;4-methyl-1-phenylpentan-3-one is C=C(CCc1ncsc1C)C(C)C.C=C(COc1ccnn1C)C(C)C.C=C(c1cc2ccccc2n1C)C(C)C.CC(C)C(=O)CCC1CC1.CC(C)C(=O)CCCC(C)(F)F.CC(C)C(=O)CCc1ccccc1.CC(C)C(=O)COC1CCOCC1.CC(C)C(=O)COc1ccccc1.CCn1ccc(C(=O)C(C)C)c1.Cc1cnn(C)c1CCC(=O)C(C)C.Cc1nc(CCC(=O)C(C)C)cs1.Cc1nnc(CCC(=O)C(C)C)s1.
What is the InChIKey of 1-cyclopropyl-4-methylpentan-3-one;7,7-difluoro-2-methyloctan-3-one;1-(1,4-dimethylpyrazol-5-yl)-4-methylpentan-3-one;1-(1-ethylpyrrol-3-yl)-2-methylpropan-1-one;1-methyl-2-(3-methylbut-1-en-2-yl)indole;1-methyl-5-(3-methyl-2-methylidenebutoxy)pyrazole;5-methyl-4-(4-methyl-3-methylidenepentyl)-1,3-thiazole;4-methyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)pentan-3-one;4-methyl-1-(2-methyl-1,3-thiazol-4-yl)pentan-3-one;3-methyl-1-(oxan-4-yloxy)butan-2-one;3-methyl-1-phenoxybutan-2-one;4-methyl-1-phenylpentan-3-one?
The InChIKey is JGMAZALCSFXXKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N.C12H16O.C11H18N2O.C11H17NS.C11H14O2.C10H16N2O.C10H15NOS.C10H15NO.C10H18O3.C9H16F2O.C9H14N2OS.C9H16O/c1-10(2)11(3)14-9-12-7-5-6-8-13(12)15(14)4;1-10(2)12(13)9-8-11-6-4-3-5-7-11;1-8(2)11(14)6-5-10-9(3)7-12-13(10)4;1-8(2)9(3)5-6-11-10(4)13-7-12-11;1-9(2)11(12)8-13-10-6-4-3-5-7-10;1-8(2)9(3)7-13-10-5-6-11-12(10)4;1-7(2)10(12)5-4-9-6-13-8(3)11-9;1-4-11-6-5-9(7-11)10(12)8(2)3;1-8(2)10(11)7-13-9-3-5-12-6-4-9;1-7(2)8(12)5-4-6-9(3,10)11;1-6(2)8(12)4-5-9-11-10-7(3)13-9;1-7(2)9(10)6-5-8-3-4-8/h5-10H,3H2,1-2,4H3;3-7,10H,8-9H2,1-2H3;7-8H,5-6H2,1-4H3;7-8H,3,5-6H2,1-2,4H3;3-7,9H,8H2,1-2H3;5-6,8H,3,7H2,1-2,4H3;6-7H,4-5H2,1-3H3;5-8H,4H2,1-3H3;8-9H,3-7H2,1-2H3;7H,4-6H2,1-3H3;6H,4-5H2,1-3H3;7-8H,3-6H2,1-2H3.
What are the key properties of 1-cyclopropyl-4-methylpentan-3-one;7,7-difluoro-2-methyloctan-3-one;1-(1,4-dimethylpyrazol-5-yl)-4-methylpentan-3-one;1-(1-ethylpyrrol-3-yl)-2-methylpropan-1-one;1-methyl-2-(3-methylbut-1-en-2-yl)indole;1-methyl-5-(3-methyl-2-methylidenebutoxy)pyrazole;5-methyl-4-(4-methyl-3-methylidenepentyl)-1,3-thiazole;4-methyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)pentan-3-one;4-methyl-1-(2-methyl-1,3-thiazol-4-yl)pentan-3-one;3-methyl-1-(oxan-4-yloxy)butan-2-one;3-methyl-1-phenoxybutan-2-one;4-methyl-1-phenylpentan-3-one?
1-cyclopropyl-4-methylpentan-3-one;7,7-difluoro-2-methyloctan-3-one;1-(1,4-dimethylpyrazol-5-yl)-4-methylpentan-3-one;1-(1-ethylpyrrol-3-yl)-2-methylpropan-1-one;1-methyl-2-(3-methylbut-1-en-2-yl)indole;1-methyl-5-(3-methyl-2-methylidenebutoxy)pyrazole;5-methyl-4-(4-methyl-3-methylidenepentyl)-1,3-thiazole;4-methyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)pentan-3-one;4-methyl-1-(2-methyl-1,3-thiazol-4-yl)pentan-3-one;3-methyl-1-(oxan-4-yloxy)butan-2-one;3-methyl-1-phenoxybutan-2-one;4-methyl-1-phenylpentan-3-one has a molecular weight of 2189.18 g/mol, XLogP of 30.28, 46 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-4-methylpentan-3-one;7,7-difluoro-2-methyloctan-3-one;1-(1,4-dimethylpyrazol-5-yl)-4-methylpentan-3-one;1-(1-ethylpyrrol-3-yl)-2-methylpropan-1-one;1-methyl-2-(3-methylbut-1-en-2-yl)indole;1-methyl-5-(3-methyl-2-methylidenebutoxy)pyrazole;5-methyl-4-(4-methyl-3-methylidenepentyl)-1,3-thiazole;4-methyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)pentan-3-one;4-methyl-1-(2-methyl-1,3-thiazol-4-yl)pentan-3-one;3-methyl-1-(oxan-4-yloxy)butan-2-one;3-methyl-1-phenoxybutan-2-one;4-methyl-1-phenylpentan-3-one is sourced from PubChem (CID 158909619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).