butan-2-ylbenzene;[(E)-[2-(9,9-dipropylfluoren-2-yl)-1-(2-methylphenyl)-2-oxoethylidene]amino] acetate;(2-hydroxy-3-prop-2-enoyloxypropyl) 2-methylbutanoate;6-[1-(2-methylbutanoyloxy)-3-prop-2-enoyloxypropan-2-yl]oxycarbonylcyclohex-3-ene-1-carboxylic acid;8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate

C86H115NO18 — CID 172983823

IUPACbutan-2-ylbenzene;[(E)-[2-(9,9-dipropylfluoren-2-yl)-1-(2-methylphenyl)-2-oxoethylidene]amino] acetate;(2-hydroxy-3-prop-2-enoyloxypropyl) 2-methylbutanoate;6-[1-(2-methylbutanoyloxy)-3-prop-2-enoyloxypropan-2-yl]oxycarbonylcyclohex-3-ene-1-carboxylic acid;8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate
SMILESC=CC(=O)OCC(COC(=O)C(C)CC)OC(=O)C1CC=CCC1C(=O)O.C=CC(=O)OCC(O)COC(=O)C(C)CC.CCC(C)(C)C(=O)OC1CC2CC1C1CCCC21.CCC(C)c1ccccc1.CCCC1(CCC)c2ccccc2-c2ccc(C(=O)/C(=N/OC(C)=O)c3ccccc3C)cc21
InChIInChI=1S/C30H31NO3.C19H26O8.C16H26O2.C11H18O5.C10H14/c1-5-17-30(18-6-2)26-14-10-9-13-24(26)25-16-15-22(19-27(25)30)29(33)28(31-34-21(4)32)23-12-8-7-11-20(23)3;1-4-12(3)18(23)26-11-13(10-25-16(20)5-2)27-19(24)15-9-7-6-8-14(15)17(21)22;1-4-16(2,3)15(17)18-14-9-10-8-13(14)12-7-5-6-11(10)12;1-4-8(3)11(14)16-7-9(12)6-15-10(13)5-2;1-3-9(2)10-7-5-4-6-8-10/h7-16,19H,5-6,17-18H2,1-4H3;5-7,12-15H,2,4,8-11H2,1,3H3,(H,21,22);10-14H,4-9H2,1-3H3;5,8-9,12H,2,4,6-7H2,1,3H3;4-9H,3H2,1-2H3/b31-28+;;;;
InChIKeyKJOFZXYQCWAQKL-ZDGURICFSA-N
MW1450.85 g/mol
LogP16.55
Rot. Bonds30

About butan-2-ylbenzene;[(E)-[2-(9,9-dipropylfluoren-2-yl)-1-(2-methylphenyl)-2-oxoethylidene]amino] acetate;(2-hydroxy-3-prop-2-enoyloxypropyl) 2-methylbutanoate;6-[1-(2-methylbutanoyloxy)-3-prop-2-enoyloxypropan-2-yl]oxycarbonylcyclohex-3-ene-1-carboxylic acid;8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate

butan-2-ylbenzene;[(E)-[2-(9,9-dipropylfluoren-2-yl)-1-(2-methylphenyl)-2-oxoethylidene]amino] acetate;(2-hydroxy-3-prop-2-enoyloxypropyl) 2-methylbutanoate;6-[1-(2-methylbutanoyloxy)-3-prop-2-enoyloxypropan-2-yl]oxycarbonylcyclohex-3-ene-1-carboxylic acid;8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate (PubChem CID 172983823) has the molecular formula C86H115NO18 and a molecular weight of 1450.85 g/mol. Its IUPAC name is butan-2-ylbenzene;[(E)-[2-(9,9-dipropylfluoren-2-yl)-1-(2-methylphenyl)-2-oxoethylidene]amino] acetate;(2-hydroxy-3-prop-2-enoyloxypropyl) 2-methylbutanoate;6-[1-(2-methylbutanoyloxy)-3-prop-2-enoyloxypropan-2-yl]oxycarbonylcyclohex-3-ene-1-carboxylic acid;8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Namebutan-2-ylbenzene;[(E)-[2-(9,9-dipropylfluoren-2-yl)-1-(2-methylphenyl)-2-oxoethylidene]amino] acetate;(2-hydroxy-3-prop-2-enoyloxypropyl) 2-methylbutanoate;6-[1-(2-methylbutanoyloxy)-3-prop-2-enoyloxypropan-2-yl]oxycarbonylcyclohex-3-ene-1-carboxylic acid;8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate
PubChem CID172983823
Molecular FormulaC86H115NO18
Molecular Weight1450.85 g/mol
Exact Mass1449.81
IUPAC Namebutan-2-ylbenzene;[(E)-[2-(9,9-dipropylfluoren-2-yl)-1-(2-methylphenyl)-2-oxoethylidene]amino] acetate;(2-hydroxy-3-prop-2-enoyloxypropyl) 2-methylbutanoate;6-[1-(2-methylbutanoyloxy)-3-prop-2-enoyloxypropan-2-yl]oxycarbonylcyclohex-3-ene-1-carboxylic acid;8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate
SMILESC=CC(=O)OCC(COC(=O)C(C)CC)OC(=O)C1CC=CCC1C(=O)O.C=CC(=O)OCC(O)COC(=O)C(C)CC.CCC(C)(C)C(=O)OC1CC2CC1C1CCCC21.CCC(C)c1ccccc1.CCCC1(CCC)c2ccccc2-c2ccc(C(=O)/C(=N/OC(C)=O)c3ccccc3C)cc21
InChIInChI=1S/C30H31NO3.C19H26O8.C16H26O2.C11H18O5.C10H14/c1-5-17-30(18-6-2)26-14-10-9-13-24(26)25-16-15-22(19-27(25)30)29(33)28(31-34-21(4)32)23-12-8-7-11-20(23)3;1-4-12(3)18(23)26-11-13(10-25-16(20)5-2)27-19(24)15-9-7-6-8-14(15)17(21)22;1-4-16(2,3)15(17)18-14-9-10-8-13(14)12-7-5-6-11(10)12;1-4-8(3)11(14)16-7-9(12)6-15-10(13)5-2;1-3-9(2)10-7-5-4-6-8-10/h7-16,19H,5-6,17-18H2,1-4H3;5-7,12-15H,2,4,8-11H2,1,3H3,(H,21,22);10-14H,4-9H2,1-3H3;5,8-9,12H,2,4,6-7H2,1,3H3;4-9H,3H2,1-2H3/b31-28+;;;;
InChIKeyKJOFZXYQCWAQKL-ZDGURICFSA-N
XLogP16.55
TPSA271.06 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds30
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001450.85
LogP ≤ 516.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze butan-2-ylbenzene;[(E)-[2-(9,9-dipropylfluoren-2-yl)-1-(2-methylphenyl)-2-oxoethylidene]amino] acetate;(2-hydroxy-3-prop-2-enoyloxypropyl) 2-methylbutanoate;6-[1-(2-methylbutanoyloxy)-3-prop-2-enoyloxypropan-2-yl]oxycarbonylcyclohex-3-ene-1-carboxylic acid;8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate with MolForge

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Related Compounds

butan-2-ylbenzene;2,2-dimethylbutanoic acid;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate;8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate
CID 157231105
[(E)-[2-[9,9-bis(2-phenylethyl)fluoren-2-yl]-1-(2-methylphenyl)-2-oxoethylidene]amino] acetate
CID 122597232
[(E)-[1-(2-methylphenyl)-2-[7-(naphthalene-1-carbonyl)-9,9-dipropylfluoren-2-yl]-2-oxoethylidene]amino] acetate
CID 122597198
benzyl (4E)-4-acetyloxyimino-5-(9,9-dipropylfluoren-2-yl)-5-oxopentanoate;butyl (4E)-4-acetyloxyimino-5-(9,9-dipropylfluoren-2-yl)-5-oxopentanoate;methyl 3-[2-[(2E)-2-acetyloxyimino-2-(2-methylphenyl)acetyl]-9-(3-methoxy-3-oxopropyl)fluoren-9-yl]propanoate
CID 172939080
[(E)-[3-cyclohexyl-1-[7-(furan-3-carbonyl)-9,9-dipropylfluoren-2-yl]-1-oxopropan-2-ylidene]amino] acetate;[(E)-[[7-(furan-3-carbonyl)-9,9-dipropylfluoren-2-yl]-(2-methylphenyl)methylidene]amino] acetate;[(E)-[2-[7-(furan-3-carbonyl)-9,9-dipropylfluoren-2-yl]-1-(2-methylphenyl)-2-oxoethylidene]amino] acetate
CID 172966964
6-[1-[4-[9-[4-[2-(2-methylidenebut-3-enoyloxy)-3-prop-2-enoyloxypropoxy]phenyl]fluoren-9-yl]phenoxy]-3-prop-2-enoyloxypropan-2-yl]oxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 146642498
[(E)-[2-(9,9-dipropylfluoren-2-yl)-1-(2-methylnaphthalen-1-yl)-2-oxoethylidene]amino] acetate;[(Z)-[2-(9,9-dipropylfluoren-2-yl)-1-(2-methyl-6-phenylphenyl)-2-oxoethylidene]amino] acetate
CID 172928026
[(E)-1-[7-(2-methylbenzoyl)-9,9-dipropylfluoren-2-yl]ethylideneamino] acetate
CID 118371864
tris(1-O-methyl 2-O-[1-(2-methylphenoxy)-3-prop-2-enoyloxypropan-2-yl] cyclohex-4-ene-1,2-dicarboxylate);propane
CID 158250682
2-[1-[4-[9-[4-[2-(6-carboxycyclohex-3-ene-1-carbonyl)oxy-3-prop-2-enoyloxypropoxy]phenyl]fluoren-9-yl]phenoxy]-3-ethyl-2-(prop-2-enoyloxymethyl)heptan-3-yl]oxycarbonyl-5-methylbenzoic acid
CID 129252471
[(Z)-[2-[9,9-bis(3,3,3-trifluoropropyl)fluoren-2-yl]-1-(6-methylcyclohexa-1,3-dien-1-yl)-2-oxoethylidene]amino] acetate
CID 154029738
6-[1-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-3-prop-2-enoyloxypropan-2-yl]oxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 167065592

Frequently Asked Questions

What is the IUPAC name of butan-2-ylbenzene;[(E)-[2-(9,9-dipropylfluoren-2-yl)-1-(2-methylphenyl)-2-oxoethylidene]amino] acetate;(2-hydroxy-3-prop-2-enoyloxypropyl) 2-methylbutanoate;6-[1-(2-methylbutanoyloxy)-3-prop-2-enoyloxypropan-2-yl]oxycarbonylcyclohex-3-ene-1-carboxylic acid;8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate?
The IUPAC name of butan-2-ylbenzene;[(E)-[2-(9,9-dipropylfluoren-2-yl)-1-(2-methylphenyl)-2-oxoethylidene]amino] acetate;(2-hydroxy-3-prop-2-enoyloxypropyl) 2-methylbutanoate;6-[1-(2-methylbutanoyloxy)-3-prop-2-enoyloxypropan-2-yl]oxycarbonylcyclohex-3-ene-1-carboxylic acid;8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate (CID 172983823) is butan-2-ylbenzene;[(E)-[2-(9,9-dipropylfluoren-2-yl)-1-(2-methylphenyl)-2-oxoethylidene]amino] acetate;(2-hydroxy-3-prop-2-enoyloxypropyl) 2-methylbutanoate;6-[1-(2-methylbutanoyloxy)-3-prop-2-enoyloxypropan-2-yl]oxycarbonylcyclohex-3-ene-1-carboxylic acid;8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate.
What is the SMILES notation for butan-2-ylbenzene;[(E)-[2-(9,9-dipropylfluoren-2-yl)-1-(2-methylphenyl)-2-oxoethylidene]amino] acetate;(2-hydroxy-3-prop-2-enoyloxypropyl) 2-methylbutanoate;6-[1-(2-methylbutanoyloxy)-3-prop-2-enoyloxypropan-2-yl]oxycarbonylcyclohex-3-ene-1-carboxylic acid;8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate?
The canonical SMILES for butan-2-ylbenzene;[(E)-[2-(9,9-dipropylfluoren-2-yl)-1-(2-methylphenyl)-2-oxoethylidene]amino] acetate;(2-hydroxy-3-prop-2-enoyloxypropyl) 2-methylbutanoate;6-[1-(2-methylbutanoyloxy)-3-prop-2-enoyloxypropan-2-yl]oxycarbonylcyclohex-3-ene-1-carboxylic acid;8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate is C=CC(=O)OCC(COC(=O)C(C)CC)OC(=O)C1CC=CCC1C(=O)O.C=CC(=O)OCC(O)COC(=O)C(C)CC.CCC(C)(C)C(=O)OC1CC2CC1C1CCCC21.CCC(C)c1ccccc1.CCCC1(CCC)c2ccccc2-c2ccc(C(=O)/C(=N/OC(C)=O)c3ccccc3C)cc21.
What is the InChIKey of butan-2-ylbenzene;[(E)-[2-(9,9-dipropylfluoren-2-yl)-1-(2-methylphenyl)-2-oxoethylidene]amino] acetate;(2-hydroxy-3-prop-2-enoyloxypropyl) 2-methylbutanoate;6-[1-(2-methylbutanoyloxy)-3-prop-2-enoyloxypropan-2-yl]oxycarbonylcyclohex-3-ene-1-carboxylic acid;8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate?
The InChIKey is KJOFZXYQCWAQKL-ZDGURICFSA-N. The full InChI is InChI=1S/C30H31NO3.C19H26O8.C16H26O2.C11H18O5.C10H14/c1-5-17-30(18-6-2)26-14-10-9-13-24(26)25-16-15-22(19-27(25)30)29(33)28(31-34-21(4)32)23-12-8-7-11-20(23)3;1-4-12(3)18(23)26-11-13(10-25-16(20)5-2)27-19(24)15-9-7-6-8-14(15)17(21)22;1-4-16(2,3)15(17)18-14-9-10-8-13(14)12-7-5-6-11(10)12;1-4-8(3)11(14)16-7-9(12)6-15-10(13)5-2;1-3-9(2)10-7-5-4-6-8-10/h7-16,19H,5-6,17-18H2,1-4H3;5-7,12-15H,2,4,8-11H2,1,3H3,(H,21,22);10-14H,4-9H2,1-3H3;5,8-9,12H,2,4,6-7H2,1,3H3;4-9H,3H2,1-2H3/b31-28+;;;;.
What are the key properties of butan-2-ylbenzene;[(E)-[2-(9,9-dipropylfluoren-2-yl)-1-(2-methylphenyl)-2-oxoethylidene]amino] acetate;(2-hydroxy-3-prop-2-enoyloxypropyl) 2-methylbutanoate;6-[1-(2-methylbutanoyloxy)-3-prop-2-enoyloxypropan-2-yl]oxycarbonylcyclohex-3-ene-1-carboxylic acid;8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate?
butan-2-ylbenzene;[(E)-[2-(9,9-dipropylfluoren-2-yl)-1-(2-methylphenyl)-2-oxoethylidene]amino] acetate;(2-hydroxy-3-prop-2-enoyloxypropyl) 2-methylbutanoate;6-[1-(2-methylbutanoyloxy)-3-prop-2-enoyloxypropan-2-yl]oxycarbonylcyclohex-3-ene-1-carboxylic acid;8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate has a molecular weight of 1450.85 g/mol, XLogP of 16.55, 30 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-ylbenzene;[(E)-[2-(9,9-dipropylfluoren-2-yl)-1-(2-methylphenyl)-2-oxoethylidene]amino] acetate;(2-hydroxy-3-prop-2-enoyloxypropyl) 2-methylbutanoate;6-[1-(2-methylbutanoyloxy)-3-prop-2-enoyloxypropan-2-yl]oxycarbonylcyclohex-3-ene-1-carboxylic acid;8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate is sourced from PubChem (CID 172983823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).