butan-2-ylbenzene;2-[[(E)-butan-2-ylideneamino]oxycarbonylamino]ethyl 2,2-dimethylbutanoate;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;2-cyanoethyl 2-methylbutanoate

C41H60F5N3O6 — CID 172943468

IUPACbutan-2-ylbenzene;2-[[(E)-butan-2-ylideneamino]oxycarbonylamino]ethyl 2,2-dimethylbutanoate;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;2-cyanoethyl 2-methylbutanoate
SMILESCC/C(C)=N/OC(=O)NCCOC(=O)C(C)(C)CC.CCC(C)C(=O)OCCC#N.CCC(C)c1c(F)c(F)c(F)c(F)c1F.CCC(C)c1ccccc1
InChIInChI=1S/C13H24N2O4.C10H9F5.C10H14.C8H13NO2/c1-6-10(3)15-19-12(17)14-8-9-18-11(16)13(4,5)7-2;1-3-4(2)5-6(11)8(13)10(15)9(14)7(5)12;1-3-9(2)10-7-5-4-6-8-10;1-3-7(2)8(10)11-6-4-5-9/h6-9H2,1-5H3,(H,14,17);4H,3H2,1-2H3;4-9H,3H2,1-2H3;7H,3-4,6H2,1-2H3/b15-10+;;;
InChIKeyMOMXQRYUSSLHSV-RJQKUYQSSA-N
MW785.94 g/mol
LogP11.06
Rot. Bonds15

About butan-2-ylbenzene;2-[[(E)-butan-2-ylideneamino]oxycarbonylamino]ethyl 2,2-dimethylbutanoate;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;2-cyanoethyl 2-methylbutanoate

butan-2-ylbenzene;2-[[(E)-butan-2-ylideneamino]oxycarbonylamino]ethyl 2,2-dimethylbutanoate;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;2-cyanoethyl 2-methylbutanoate (PubChem CID 172943468) has the molecular formula C41H60F5N3O6 and a molecular weight of 785.94 g/mol. Its IUPAC name is butan-2-ylbenzene;2-[[(E)-butan-2-ylideneamino]oxycarbonylamino]ethyl 2,2-dimethylbutanoate;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;2-cyanoethyl 2-methylbutanoate.

Molecular Properties

Compound Namebutan-2-ylbenzene;2-[[(E)-butan-2-ylideneamino]oxycarbonylamino]ethyl 2,2-dimethylbutanoate;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;2-cyanoethyl 2-methylbutanoate
PubChem CID172943468
Molecular FormulaC41H60F5N3O6
Molecular Weight785.94 g/mol
Exact Mass785.44
IUPAC Namebutan-2-ylbenzene;2-[[(E)-butan-2-ylideneamino]oxycarbonylamino]ethyl 2,2-dimethylbutanoate;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;2-cyanoethyl 2-methylbutanoate
SMILESCC/C(C)=N/OC(=O)NCCOC(=O)C(C)(C)CC.CCC(C)C(=O)OCCC#N.CCC(C)c1c(F)c(F)c(F)c(F)c1F.CCC(C)c1ccccc1
InChIInChI=1S/C13H24N2O4.C10H9F5.C10H14.C8H13NO2/c1-6-10(3)15-19-12(17)14-8-9-18-11(16)13(4,5)7-2;1-3-4(2)5-6(11)8(13)10(15)9(14)7(5)12;1-3-9(2)10-7-5-4-6-8-10;1-3-7(2)8(10)11-6-4-5-9/h6-9H2,1-5H3,(H,14,17);4H,3H2,1-2H3;4-9H,3H2,1-2H3;7H,3-4,6H2,1-2H3/b15-10+;;;
InChIKeyMOMXQRYUSSLHSV-RJQKUYQSSA-N
XLogP11.06
TPSA127.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.94
LogP ≤ 511.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

Analyze butan-2-ylbenzene;2-[[(E)-butan-2-ylideneamino]oxycarbonylamino]ethyl 2,2-dimethylbutanoate;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;2-cyanoethyl 2-methylbutanoate with MolForge

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Related Compounds

bis[2-[(butan-2-ylideneamino)oxycarbonylamino]ethyl] 2-ethyl-2,4,4-trimethylpentanedioate;(1-ethyl-3-phenylbutyl)benzene;1-[1-ethyl-3-[4-(trifluoromethyl)phenyl]butyl]-4-(trifluoromethyl)benzene
CID 159644655
bis[2-[(butan-2-ylideneamino)oxycarbonylamino]ethyl] 2-ethyl-2,4,4-trimethylpentanedioate;diethyl 2-ethyl-2,4,4-trimethylpentanedioate;1,2,3,4,5-pentafluoro-6-[4-(2,3,4,5,6-pentafluorophenyl)hexan-2-yl]benzene
CID 161000143
butan-2-ylbenzene;2-hydroxyethyl 2,2-dimethylbutanoate;2-hydroxyethyl 2-methylbutanoate;methane;methyl 2,2-dimethylbutanoate;methyl 2-methylbutanoate
CID 161204608
4-butan-2-ylbenzonitrile;2-cyanoethyl 2,2-dimethylbutanoate;4-(2-methylbutan-2-yl)benzonitrile
CID 160895652
butan-2-ylbenzene;butyl 2,2-dimethylbutanoate;butyl 2-methylbutanoate;2-methylbutan-2-ylbenzene;methyl 2-methylbutanoate
CID 159004277
butan-2-ylbenzene;1-butan-2-yl-2,3,4,6-tetrafluoro-5-methylbenzene;difluoromethane;bis(2-fluoroethyl 2,2-dimethylbutanoate);fluoromethane;fluoromethyl hypofluorite;3-fluoropropyl 2,2-dimethylbutanoate;methane
CID 162234138
2-cyanoethyl 2,2-dimethylbutanoate;tris(2-cyanoethyl 2-methylbutanoate);(4-ethenylphenyl)methyl 2-methylbutanoate;2-(2-methylprop-2-enoyloxy)ethyl 2-methylbutanoate;2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2,2-dimethylbutanoate;2-prop-2-enoyloxyethyl 2-methylbutanoate
CID 160682884
[(butan-2-ylideneamino)oxycarbonylamino]methyl 2-methylbutanoate
CID 122533665
2-cyanoethyl 2-phenylpropanoate
CID 172839466
butan-2-ylbenzene;2-[2-(1,3-dioxoisoindol-2-yl)ethoxycarbonylamino]ethyl 2,2-dimethylbutanoate;10-ethylacridin-9-one
CID 158370966
2-[[(Z)-butan-2-ylideneamino]oxycarbonylamino]ethyl 2-(2-aminoethyl)-2,3,3-trimethylbutanoate
CID 145353862
butan-2-ylbenzene;2-ethylhexyl 2-methylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;methane;2-methylbutanoic acid;methyl 2,2-dimethylbutanoate
CID 158088713

Frequently Asked Questions

What is the IUPAC name of butan-2-ylbenzene;2-[[(E)-butan-2-ylideneamino]oxycarbonylamino]ethyl 2,2-dimethylbutanoate;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;2-cyanoethyl 2-methylbutanoate?
The IUPAC name of butan-2-ylbenzene;2-[[(E)-butan-2-ylideneamino]oxycarbonylamino]ethyl 2,2-dimethylbutanoate;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;2-cyanoethyl 2-methylbutanoate (CID 172943468) is butan-2-ylbenzene;2-[[(E)-butan-2-ylideneamino]oxycarbonylamino]ethyl 2,2-dimethylbutanoate;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;2-cyanoethyl 2-methylbutanoate.
What is the SMILES notation for butan-2-ylbenzene;2-[[(E)-butan-2-ylideneamino]oxycarbonylamino]ethyl 2,2-dimethylbutanoate;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;2-cyanoethyl 2-methylbutanoate?
The canonical SMILES for butan-2-ylbenzene;2-[[(E)-butan-2-ylideneamino]oxycarbonylamino]ethyl 2,2-dimethylbutanoate;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;2-cyanoethyl 2-methylbutanoate is CC/C(C)=N/OC(=O)NCCOC(=O)C(C)(C)CC.CCC(C)C(=O)OCCC#N.CCC(C)c1c(F)c(F)c(F)c(F)c1F.CCC(C)c1ccccc1.
What is the InChIKey of butan-2-ylbenzene;2-[[(E)-butan-2-ylideneamino]oxycarbonylamino]ethyl 2,2-dimethylbutanoate;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;2-cyanoethyl 2-methylbutanoate?
The InChIKey is MOMXQRYUSSLHSV-RJQKUYQSSA-N. The full InChI is InChI=1S/C13H24N2O4.C10H9F5.C10H14.C8H13NO2/c1-6-10(3)15-19-12(17)14-8-9-18-11(16)13(4,5)7-2;1-3-4(2)5-6(11)8(13)10(15)9(14)7(5)12;1-3-9(2)10-7-5-4-6-8-10;1-3-7(2)8(10)11-6-4-5-9/h6-9H2,1-5H3,(H,14,17);4H,3H2,1-2H3;4-9H,3H2,1-2H3;7H,3-4,6H2,1-2H3/b15-10+;;;.
What are the key properties of butan-2-ylbenzene;2-[[(E)-butan-2-ylideneamino]oxycarbonylamino]ethyl 2,2-dimethylbutanoate;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;2-cyanoethyl 2-methylbutanoate?
butan-2-ylbenzene;2-[[(E)-butan-2-ylideneamino]oxycarbonylamino]ethyl 2,2-dimethylbutanoate;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;2-cyanoethyl 2-methylbutanoate has a molecular weight of 785.94 g/mol, XLogP of 11.06, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-ylbenzene;2-[[(E)-butan-2-ylideneamino]oxycarbonylamino]ethyl 2,2-dimethylbutanoate;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;2-cyanoethyl 2-methylbutanoate is sourced from PubChem (CID 172943468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).