methyl (E)-4-(2,5-dimethyl-4-propoxyphenyl)-4-oxobut-2-enoate

C16H20O4 — CID 82552294

IUPACmethyl (E)-4-(2,5-dimethyl-4-propoxyphenyl)-4-oxobut-2-enoate
SMILESCCCOc1cc(C)c(C(=O)/C=C/C(=O)OC)cc1C
InChIInChI=1S/C16H20O4/c1-5-8-20-15-10-11(2)13(9-12(15)3)14(17)6-7-16(18)19-4/h6-7,9-10H,5,8H2,1-4H3/b7-6+
InChIKeyYPUIVNUVZBPPTK-VOTSOKGWSA-N
MW276.33 g/mol
LogP3.00
Rot. Bonds6

About methyl (E)-4-(2,5-dimethyl-4-propoxyphenyl)-4-oxobut-2-enoate

methyl (E)-4-(2,5-dimethyl-4-propoxyphenyl)-4-oxobut-2-enoate (PubChem CID 82552294) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is methyl (E)-4-(2,5-dimethyl-4-propoxyphenyl)-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-(2,5-dimethyl-4-propoxyphenyl)-4-oxobut-2-enoate
PubChem CID82552294
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Namemethyl (E)-4-(2,5-dimethyl-4-propoxyphenyl)-4-oxobut-2-enoate
SMILESCCCOc1cc(C)c(C(=O)/C=C/C(=O)OC)cc1C
InChIInChI=1S/C16H20O4/c1-5-8-20-15-10-11(2)13(9-12(15)3)14(17)6-7-16(18)19-4/h6-7,9-10H,5,8H2,1-4H3/b7-6+
InChIKeyYPUIVNUVZBPPTK-VOTSOKGWSA-N
XLogP3.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 53.00
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

(E)-4-(2,5-dimethyl-4-propoxyphenyl)-4-oxobut-2-enoic acid
CID 82053552
methyl (E)-4-[2,5-dimethyl-4-(2-methylpropoxy)phenyl]-4-oxobut-2-enoate
CID 82552259
methyl (Z)-4-(2,5-dimethyl-4-propoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 82552291
2-chloro-1-(2,5-dimethyl-4-propoxyphenyl)ethanone
CID 82053559
ethyl 2-(2,5-dimethyl-4-propoxyphenyl)-2-oxoacetate
CID 82552278
1-(2,5-dimethyl-4-propoxyphenyl)-2-ethylsulfanylethanone
CID 82053584
1-(2,5-dimethyl-4-propoxyphenyl)-2-propylsulfanylethanone
CID 82053582
1-(2,5-dimethyl-4-propoxyphenyl)-2-(4-methylpiperazin-1-yl)ethanone
CID 93193553
2-chloro-1-(4,5-dimethyl-2-propoxyphenyl)ethanone
CID 82053916
(E)-4-(4-chloro-2,5-dipropoxyphenyl)-4-oxobut-2-enoic acid
CID 82551618
1,4-dibutoxy-2,5-dimethylbenzene
CID 20612934
methyl 3-formamido-4-propoxybenzoate
CID 135191960

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-(2,5-dimethyl-4-propoxyphenyl)-4-oxobut-2-enoate?
The IUPAC name of methyl (E)-4-(2,5-dimethyl-4-propoxyphenyl)-4-oxobut-2-enoate (CID 82552294) is methyl (E)-4-(2,5-dimethyl-4-propoxyphenyl)-4-oxobut-2-enoate.
What is the SMILES notation for methyl (E)-4-(2,5-dimethyl-4-propoxyphenyl)-4-oxobut-2-enoate?
The canonical SMILES for methyl (E)-4-(2,5-dimethyl-4-propoxyphenyl)-4-oxobut-2-enoate is CCCOc1cc(C)c(C(=O)/C=C/C(=O)OC)cc1C.
What is the InChIKey of methyl (E)-4-(2,5-dimethyl-4-propoxyphenyl)-4-oxobut-2-enoate?
The InChIKey is YPUIVNUVZBPPTK-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H20O4/c1-5-8-20-15-10-11(2)13(9-12(15)3)14(17)6-7-16(18)19-4/h6-7,9-10H,5,8H2,1-4H3/b7-6+.
What are the key properties of methyl (E)-4-(2,5-dimethyl-4-propoxyphenyl)-4-oxobut-2-enoate?
methyl (E)-4-(2,5-dimethyl-4-propoxyphenyl)-4-oxobut-2-enoate has a molecular weight of 276.33 g/mol, XLogP of 3.00, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-(2,5-dimethyl-4-propoxyphenyl)-4-oxobut-2-enoate is sourced from PubChem (CID 82552294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).