(Z)-1,3-bis[(2-methylpropan-2-yl)oxy]-3-oxo-2-phenylprop-1-en-1-olate

C17H23O4- — CID 134125128

IUPAC(Z)-1,3-bis[(2-methylpropan-2-yl)oxy]-3-oxo-2-phenylprop-1-en-1-olate
SMILESCC(C)(C)OC(=O)/C(=C(/[O-])OC(C)(C)C)c1ccccc1
InChIInChI=1S/C17H24O4/c1-16(2,3)20-14(18)13(12-10-8-7-9-11-12)15(19)21-17(4,5)6/h7-11,18H,1-6H3/p-1/b14-13-
InChIKeyFOGAJTXYXAMYOU-YPKPFQOOSA-M
MW291.37 g/mol
LogP2.87
Rot. Bonds3

About (Z)-1,3-bis[(2-methylpropan-2-yl)oxy]-3-oxo-2-phenylprop-1-en-1-olate

(Z)-1,3-bis[(2-methylpropan-2-yl)oxy]-3-oxo-2-phenylprop-1-en-1-olate (PubChem CID 134125128) has the molecular formula C17H23O4- and a molecular weight of 291.37 g/mol. Its IUPAC name is (Z)-1,3-bis[(2-methylpropan-2-yl)oxy]-3-oxo-2-phenylprop-1-en-1-olate.

Molecular Properties

Compound Name(Z)-1,3-bis[(2-methylpropan-2-yl)oxy]-3-oxo-2-phenylprop-1-en-1-olate
PubChem CID134125128
Molecular FormulaC17H23O4-
Molecular Weight291.37 g/mol
Exact Mass291.16
IUPAC Name(Z)-1,3-bis[(2-methylpropan-2-yl)oxy]-3-oxo-2-phenylprop-1-en-1-olate
SMILESCC(C)(C)OC(=O)/C(=C(/[O-])OC(C)(C)C)c1ccccc1
InChIInChI=1S/C17H24O4/c1-16(2,3)20-14(18)13(12-10-8-7-9-11-12)15(19)21-17(4,5)6/h7-11,18H,1-6H3/p-1/b14-13-
InChIKeyFOGAJTXYXAMYOU-YPKPFQOOSA-M
XLogP2.87
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-1,3-bis[(2-methylpropan-2-yl)oxy]-3-oxo-2-phenylprop-1-en-1-olate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (E)-2,3-diamino-3-phenylprop-2-enoate
CID 19795969
CID 162139404
CID 162139404
tert-butyl 2-(benzhydrylideneamino)-2-oxoacetate
CID 11088166
tert-butyl 2-phenylprop-2-enoate;carbamic acid
CID 174820480
benzoic acid;tert-butyl acetate
CID 143820890
tert-butyl (Z)-3-nitro-2-phenylprop-2-enoate
CID 102392018
tert-butyl 3-methyl-2-oxo-3-phenylbutanoate
CID 158932795
O-tert-butyl benzenecarbothioate
CID 56986939
benzoic acid;tert-butyl 2-amino-2-methylpropanoate
CID 175229994
benzoic acid;tert-butyl carbamate;methanethiol
CID 168913847
tert-butyl (2R)-2-benzamidopropanoate
CID 81004223
tert-butyl 4-oxo-4-phenylbutanoate
CID 11746573

Frequently Asked Questions

What is the IUPAC name of (Z)-1,3-bis[(2-methylpropan-2-yl)oxy]-3-oxo-2-phenylprop-1-en-1-olate?
The IUPAC name of (Z)-1,3-bis[(2-methylpropan-2-yl)oxy]-3-oxo-2-phenylprop-1-en-1-olate (CID 134125128) is (Z)-1,3-bis[(2-methylpropan-2-yl)oxy]-3-oxo-2-phenylprop-1-en-1-olate.
What is the SMILES notation for (Z)-1,3-bis[(2-methylpropan-2-yl)oxy]-3-oxo-2-phenylprop-1-en-1-olate?
The canonical SMILES for (Z)-1,3-bis[(2-methylpropan-2-yl)oxy]-3-oxo-2-phenylprop-1-en-1-olate is CC(C)(C)OC(=O)/C(=C(/[O-])OC(C)(C)C)c1ccccc1.
What is the InChIKey of (Z)-1,3-bis[(2-methylpropan-2-yl)oxy]-3-oxo-2-phenylprop-1-en-1-olate?
The InChIKey is FOGAJTXYXAMYOU-YPKPFQOOSA-M. The full InChI is InChI=1S/C17H24O4/c1-16(2,3)20-14(18)13(12-10-8-7-9-11-12)15(19)21-17(4,5)6/h7-11,18H,1-6H3/p-1/b14-13-.
What are the key properties of (Z)-1,3-bis[(2-methylpropan-2-yl)oxy]-3-oxo-2-phenylprop-1-en-1-olate?
(Z)-1,3-bis[(2-methylpropan-2-yl)oxy]-3-oxo-2-phenylprop-1-en-1-olate has a molecular weight of 291.37 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1,3-bis[(2-methylpropan-2-yl)oxy]-3-oxo-2-phenylprop-1-en-1-olate is sourced from PubChem (CID 134125128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).