butan-2-one;tris(9,9-dimethylfluorene);ethane;(3E)-3-hydroxyiminobutan-2-one;methane;[(E)-3-oxobutan-2-ylideneamino] acetate

C67H92N2O6 — CID 172937594

IUPACbutan-2-one;tris(9,9-dimethylfluorene);ethane;(3E)-3-hydroxyiminobutan-2-one;methane;[(E)-3-oxobutan-2-ylideneamino] acetate
SMILESC.C.CC.CC.CC.CC(=O)/C(C)=N/O.CC(=O)O/N=C(\C)C(C)=O.CC1(C)c2ccccc2-c2ccccc21.CC1(C)c2ccccc2-c2ccccc21.CC1(C)c2ccccc2-c2ccccc21.CCC(C)=O
InChIInChI=1S/3C15H14.C6H9NO3.C4H7NO2.C4H8O.3C2H6.2CH4/c3*1-15(2)13-9-5-3-7-11(13)12-8-4-6-10-14(12)15;1-4(5(2)8)7-10-6(3)9;1-3(5-7)4(2)6;1-3-4(2)5;3*1-2;;/h3*3-10H,1-2H3;1-3H3;7H,1-2H3;3H2,1-2H3;3*1-2H3;2*1H4/b;;;7-4+;5-3+;;;;;;
InChIKeyNVNBATMIEIAGGN-ZSIVHJJQSA-N
MW1021.48 g/mol
LogP18.25
Rot. Bonds4

About butan-2-one;tris(9,9-dimethylfluorene);ethane;(3E)-3-hydroxyiminobutan-2-one;methane;[(E)-3-oxobutan-2-ylideneamino] acetate

butan-2-one;tris(9,9-dimethylfluorene);ethane;(3E)-3-hydroxyiminobutan-2-one;methane;[(E)-3-oxobutan-2-ylideneamino] acetate (PubChem CID 172937594) has the molecular formula C67H92N2O6 and a molecular weight of 1021.48 g/mol. Its IUPAC name is butan-2-one;tris(9,9-dimethylfluorene);ethane;(3E)-3-hydroxyiminobutan-2-one;methane;[(E)-3-oxobutan-2-ylideneamino] acetate.

Molecular Properties

Compound Namebutan-2-one;tris(9,9-dimethylfluorene);ethane;(3E)-3-hydroxyiminobutan-2-one;methane;[(E)-3-oxobutan-2-ylideneamino] acetate
PubChem CID172937594
Molecular FormulaC67H92N2O6
Molecular Weight1021.48 g/mol
Exact Mass1020.70
IUPAC Namebutan-2-one;tris(9,9-dimethylfluorene);ethane;(3E)-3-hydroxyiminobutan-2-one;methane;[(E)-3-oxobutan-2-ylideneamino] acetate
SMILESC.C.CC.CC.CC.CC(=O)/C(C)=N/O.CC(=O)O/N=C(\C)C(C)=O.CC1(C)c2ccccc2-c2ccccc21.CC1(C)c2ccccc2-c2ccccc21.CC1(C)c2ccccc2-c2ccccc21.CCC(C)=O
InChIInChI=1S/3C15H14.C6H9NO3.C4H7NO2.C4H8O.3C2H6.2CH4/c3*1-15(2)13-9-5-3-7-11(13)12-8-4-6-10-14(12)15;1-4(5(2)8)7-10-6(3)9;1-3(5-7)4(2)6;1-3-4(2)5;3*1-2;;/h3*3-10H,1-2H3;1-3H3;7H,1-2H3;3H2,1-2H3;3*1-2H3;2*1H4/b;;;7-4+;5-3+;;;;;;
InChIKeyNVNBATMIEIAGGN-ZSIVHJJQSA-N
XLogP18.25
TPSA122.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001021.48
LogP ≤ 518.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tetrakis(9,9-dimethylfluorene);ethane;bis(propan-2-one);(propan-2-ylideneamino) acetate;N-propan-2-ylidenehydroxylamine
CID 158753363
[[1-(9,9-diethylfluoren-2-yl)-1-oxopropan-2-ylidene]amino] acetate
CID 122685051
[(Z)-3-oxobutan-2-ylideneamino] acetate
CID 5385838
[(E)-[1-(9,9-diethylfluoren-2-yl)-1-oxobutan-2-ylidene]amino] acetate
CID 177419510
benzene;bis(9,9-dimethylfluorene);ethane;methylsulfonylmethane;naphthalene;tris(propan-2-one)
CID 157173024
[[1-[9,9-dimethyl-2,7-bis(phenylsulfanyl)fluoren-3-yl]-1-oxobutan-2-ylidene]amino] acetate
CID 151020553
[(E)-1-[7-[(E)-N-acetyloxy-C-ethylcarbonimidoyl]-9,9-dimethyl-5-nitrofluoren-2-yl]propylideneamino] acetate
CID 122485430
[(E)-3-oxobutan-2-ylideneamino] propanimidate
CID 11763670
[(E)-[1-[7-[(2E)-2-benzoyloxyiminopropanoyl]-9,9-dimethylfluoren-2-yl]-1-oxopropan-2-ylidene]amino] benzoate
CID 122485408
[(3-acetyloxyimino-4-oxohexan-2-ylidene)amino] acetate
CID 173378652
(7,7-dimethylbenzo[c]fluoren-5-yl) acetate
CID 67171677
9,9-dimethylfluorene;2,2-dimethylpropane;1,1,1,3,3,3-hexafluoro-2,2-dimethylpropane;methoxymethane;methylsulfonylmethane;propane;propan-2-one
CID 159179868

Frequently Asked Questions

What is the IUPAC name of butan-2-one;tris(9,9-dimethylfluorene);ethane;(3E)-3-hydroxyiminobutan-2-one;methane;[(E)-3-oxobutan-2-ylideneamino] acetate?
The IUPAC name of butan-2-one;tris(9,9-dimethylfluorene);ethane;(3E)-3-hydroxyiminobutan-2-one;methane;[(E)-3-oxobutan-2-ylideneamino] acetate (CID 172937594) is butan-2-one;tris(9,9-dimethylfluorene);ethane;(3E)-3-hydroxyiminobutan-2-one;methane;[(E)-3-oxobutan-2-ylideneamino] acetate.
What is the SMILES notation for butan-2-one;tris(9,9-dimethylfluorene);ethane;(3E)-3-hydroxyiminobutan-2-one;methane;[(E)-3-oxobutan-2-ylideneamino] acetate?
The canonical SMILES for butan-2-one;tris(9,9-dimethylfluorene);ethane;(3E)-3-hydroxyiminobutan-2-one;methane;[(E)-3-oxobutan-2-ylideneamino] acetate is C.C.CC.CC.CC.CC(=O)/C(C)=N/O.CC(=O)O/N=C(\C)C(C)=O.CC1(C)c2ccccc2-c2ccccc21.CC1(C)c2ccccc2-c2ccccc21.CC1(C)c2ccccc2-c2ccccc21.CCC(C)=O.
What is the InChIKey of butan-2-one;tris(9,9-dimethylfluorene);ethane;(3E)-3-hydroxyiminobutan-2-one;methane;[(E)-3-oxobutan-2-ylideneamino] acetate?
The InChIKey is NVNBATMIEIAGGN-ZSIVHJJQSA-N. The full InChI is InChI=1S/3C15H14.C6H9NO3.C4H7NO2.C4H8O.3C2H6.2CH4/c3*1-15(2)13-9-5-3-7-11(13)12-8-4-6-10-14(12)15;1-4(5(2)8)7-10-6(3)9;1-3(5-7)4(2)6;1-3-4(2)5;3*1-2;;/h3*3-10H,1-2H3;1-3H3;7H,1-2H3;3H2,1-2H3;3*1-2H3;2*1H4/b;;;7-4+;5-3+;;;;;;.
What are the key properties of butan-2-one;tris(9,9-dimethylfluorene);ethane;(3E)-3-hydroxyiminobutan-2-one;methane;[(E)-3-oxobutan-2-ylideneamino] acetate?
butan-2-one;tris(9,9-dimethylfluorene);ethane;(3E)-3-hydroxyiminobutan-2-one;methane;[(E)-3-oxobutan-2-ylideneamino] acetate has a molecular weight of 1021.48 g/mol, XLogP of 18.25, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-one;tris(9,9-dimethylfluorene);ethane;(3E)-3-hydroxyiminobutan-2-one;methane;[(E)-3-oxobutan-2-ylideneamino] acetate is sourced from PubChem (CID 172937594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).