(E)-4-(2,5-dimethyl-4-propoxyphenyl)-4-oxobut-2-enoic acid

C15H18O4 — CID 82053552

IUPAC(E)-4-(2,5-dimethyl-4-propoxyphenyl)-4-oxobut-2-enoic acid
SMILESCCCOc1cc(C)c(C(=O)/C=C/C(=O)O)cc1C
InChIInChI=1S/C15H18O4/c1-4-7-19-14-9-10(2)12(8-11(14)3)13(16)5-6-15(17)18/h5-6,8-9H,4,7H2,1-3H3,(H,17,18)/b6-5+
InChIKeyKHKVAINIHGJNFP-AATRIKPKSA-N
MW262.30 g/mol
LogP2.92
Rot. Bonds6

About (E)-4-(2,5-dimethyl-4-propoxyphenyl)-4-oxobut-2-enoic acid

(E)-4-(2,5-dimethyl-4-propoxyphenyl)-4-oxobut-2-enoic acid (PubChem CID 82053552) has the molecular formula C15H18O4 and a molecular weight of 262.30 g/mol. Its IUPAC name is (E)-4-(2,5-dimethyl-4-propoxyphenyl)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(2,5-dimethyl-4-propoxyphenyl)-4-oxobut-2-enoic acid
PubChem CID82053552
Molecular FormulaC15H18O4
Molecular Weight262.30 g/mol
Exact Mass262.12
IUPAC Name(E)-4-(2,5-dimethyl-4-propoxyphenyl)-4-oxobut-2-enoic acid
SMILESCCCOc1cc(C)c(C(=O)/C=C/C(=O)O)cc1C
InChIInChI=1S/C15H18O4/c1-4-7-19-14-9-10(2)12(8-11(14)3)13(16)5-6-15(17)18/h5-6,8-9H,4,7H2,1-3H3,(H,17,18)/b6-5+
InChIKeyKHKVAINIHGJNFP-AATRIKPKSA-N
XLogP2.92
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-4-(2,5-dimethyl-4-propoxyphenyl)-4-oxobut-2-enoate
CID 82552294
(E)-4-(4-chloro-2,5-dipropoxyphenyl)-4-oxobut-2-enoic acid
CID 82551618
2-chloro-1-(2,5-dimethyl-4-propoxyphenyl)ethanone
CID 82053559
ethyl 2-(2,5-dimethyl-4-propoxyphenyl)-2-oxoacetate
CID 82552278
methyl (Z)-4-(2,5-dimethyl-4-propoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 82552291
(E)-4-oxo-4-(4-propoxynaphthalen-1-yl)but-2-enoic acid
CID 82264718
1-(2,5-dimethyl-4-propoxyphenyl)-2-ethylsulfanylethanone
CID 82053584
(E)-4-oxo-4-(5-phenoxy-2-propoxyphenyl)but-2-enoic acid
CID 82267193
1-(2,5-dimethyl-4-propoxyphenyl)-2-propylsulfanylethanone
CID 82053582
(E)-4-(4-ethoxy-3-methylphenyl)-4-oxobut-2-enoic acid
CID 82051437
methyl (E)-4-[2,5-dimethyl-4-(2-methylpropoxy)phenyl]-4-oxobut-2-enoate
CID 82552259
1-(2,5-dimethyl-4-propoxyphenyl)-2-(4-methylpiperazin-1-yl)ethanone
CID 93193553

Frequently Asked Questions

What is the IUPAC name of (E)-4-(2,5-dimethyl-4-propoxyphenyl)-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(2,5-dimethyl-4-propoxyphenyl)-4-oxobut-2-enoic acid (CID 82053552) is (E)-4-(2,5-dimethyl-4-propoxyphenyl)-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(2,5-dimethyl-4-propoxyphenyl)-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(2,5-dimethyl-4-propoxyphenyl)-4-oxobut-2-enoic acid is CCCOc1cc(C)c(C(=O)/C=C/C(=O)O)cc1C.
What is the InChIKey of (E)-4-(2,5-dimethyl-4-propoxyphenyl)-4-oxobut-2-enoic acid?
The InChIKey is KHKVAINIHGJNFP-AATRIKPKSA-N. The full InChI is InChI=1S/C15H18O4/c1-4-7-19-14-9-10(2)12(8-11(14)3)13(16)5-6-15(17)18/h5-6,8-9H,4,7H2,1-3H3,(H,17,18)/b6-5+.
What are the key properties of (E)-4-(2,5-dimethyl-4-propoxyphenyl)-4-oxobut-2-enoic acid?
(E)-4-(2,5-dimethyl-4-propoxyphenyl)-4-oxobut-2-enoic acid has a molecular weight of 262.30 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2,5-dimethyl-4-propoxyphenyl)-4-oxobut-2-enoic acid is sourced from PubChem (CID 82053552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).