ditert-butyl (2E)-2-(2-phenylethylidene)pentanedioate

C21H30O4 — CID 10936923

IUPACditert-butyl (2E)-2-(2-phenylethylidene)pentanedioate
SMILESCC(C)(C)OC(=O)CC/C(=C\Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H30O4/c1-20(2,3)24-18(22)15-14-17(19(23)25-21(4,5)6)13-12-16-10-8-7-9-11-16/h7-11,13H,12,14-15H2,1-6H3/b17-13+
InChIKeyQIFUMQIXYKBJFE-GHRIWEEISA-N
MW346.47 g/mol
LogP4.62
Rot. Bonds6

About ditert-butyl (2E)-2-(2-phenylethylidene)pentanedioate

ditert-butyl (2E)-2-(2-phenylethylidene)pentanedioate (PubChem CID 10936923) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is ditert-butyl (2E)-2-(2-phenylethylidene)pentanedioate.

Molecular Properties

Compound Nameditert-butyl (2E)-2-(2-phenylethylidene)pentanedioate
PubChem CID10936923
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Nameditert-butyl (2E)-2-(2-phenylethylidene)pentanedioate
SMILESCC(C)(C)OC(=O)CC/C(=C\Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H30O4/c1-20(2,3)24-18(22)15-14-17(19(23)25-21(4,5)6)13-12-16-10-8-7-9-11-16/h7-11,13H,12,14-15H2,1-6H3/b17-13+
InChIKeyQIFUMQIXYKBJFE-GHRIWEEISA-N
XLogP4.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (E)-2-methyl-4-phenylbut-2-enoate
CID 10857330
tert-butyl (E)-2-hydroxy-4-phenylbut-2-enoate
CID 70989975
tert-butyl 4-phenyl-2-propan-2-ylbut-2-enoate
CID 54019128
ditert-butyl (2E)-2-(2,2-dimethylpropylidene)pentanedioate
CID 11012422
tert-butyl 4-oxo-5-phenylpentanoate
CID 119056831
bis(trifluoromethyl) 2-(2-phenylethylidene)butanedioate
CID 123782217
(E)-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpent-2-enoate
CID 19864050
tert-butyl 4-oxo-4-phenylbutanoate
CID 11746573
tert-butyl 3-(benzylamino)propanoate
CID 10776134
tert-butyl 4-oxo-4-(2-phenylethylamino)butanoate
CID 106706933
tert-butyl 4-[(1-amino-2-phenylethyl)amino]-4-oxobutanoate
CID 174616268
tert-butyl N-[(E)-1-hydroxy-4-phenylbut-2-en-2-yl]carbamate
CID 100950560

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2E)-2-(2-phenylethylidene)pentanedioate?
The IUPAC name of ditert-butyl (2E)-2-(2-phenylethylidene)pentanedioate (CID 10936923) is ditert-butyl (2E)-2-(2-phenylethylidene)pentanedioate.
What is the SMILES notation for ditert-butyl (2E)-2-(2-phenylethylidene)pentanedioate?
The canonical SMILES for ditert-butyl (2E)-2-(2-phenylethylidene)pentanedioate is CC(C)(C)OC(=O)CC/C(=C\Cc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (2E)-2-(2-phenylethylidene)pentanedioate?
The InChIKey is QIFUMQIXYKBJFE-GHRIWEEISA-N. The full InChI is InChI=1S/C21H30O4/c1-20(2,3)24-18(22)15-14-17(19(23)25-21(4,5)6)13-12-16-10-8-7-9-11-16/h7-11,13H,12,14-15H2,1-6H3/b17-13+.
What are the key properties of ditert-butyl (2E)-2-(2-phenylethylidene)pentanedioate?
ditert-butyl (2E)-2-(2-phenylethylidene)pentanedioate has a molecular weight of 346.47 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2E)-2-(2-phenylethylidene)pentanedioate is sourced from PubChem (CID 10936923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).