(E)-3-[4-(3-amino-2-methyl-3-oxopropoxy)-3,5-dimethylphenyl]prop-2-enoic acid

C15H19NO4 — CID 43312316

IUPAC(E)-3-[4-(3-amino-2-methyl-3-oxopropoxy)-3,5-dimethylphenyl]prop-2-enoic acid
SMILESCc1cc(/C=C/C(=O)O)cc(C)c1OCC(C)C(N)=O
InChIInChI=1S/C15H19NO4/c1-9-6-12(4-5-13(17)18)7-10(2)14(9)20-8-11(3)15(16)19/h4-7,11H,8H2,1-3H3,(H2,16,19)(H,17,18)/b5-4+
InChIKeyXUPBUECCUMEMKA-SNAWJCMRSA-N
MW277.32 g/mol
LogP1.90
Rot. Bonds6

About (E)-3-[4-(3-amino-2-methyl-3-oxopropoxy)-3,5-dimethylphenyl]prop-2-enoic acid

(E)-3-[4-(3-amino-2-methyl-3-oxopropoxy)-3,5-dimethylphenyl]prop-2-enoic acid (PubChem CID 43312316) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is (E)-3-[4-(3-amino-2-methyl-3-oxopropoxy)-3,5-dimethylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(3-amino-2-methyl-3-oxopropoxy)-3,5-dimethylphenyl]prop-2-enoic acid
PubChem CID43312316
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name(E)-3-[4-(3-amino-2-methyl-3-oxopropoxy)-3,5-dimethylphenyl]prop-2-enoic acid
SMILESCc1cc(/C=C/C(=O)O)cc(C)c1OCC(C)C(N)=O
InChIInChI=1S/C15H19NO4/c1-9-6-12(4-5-13(17)18)7-10(2)14(9)20-8-11(3)15(16)19/h4-7,11H,8H2,1-3H3,(H2,16,19)(H,17,18)/b5-4+
InChIKeyXUPBUECCUMEMKA-SNAWJCMRSA-N
XLogP1.90
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-[4-(3-amino-2-methyl-3-oxopropoxy)-3,5-dimethylphenyl]prop-2-enoic acid with MolForge

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Related Compounds

(E)-3-[4-(2,2-difluoroethoxy)-3,5-dimethylphenyl]prop-2-enoic acid
CID 54939528
3-[3,5-dimethyl-4-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid
CID 76905054
3-[3,5-dimethyl-4-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid
CID 74580384
(E)-3-[2-(3-amino-2-methyl-3-oxopropoxy)-3-fluorophenyl]prop-2-enoic acid
CID 112614246
(E)-3-[4-[3-(dimethylamino)-3-oxopropoxy]-3,5-dimethylphenyl]prop-2-enoic acid
CID 60961872
(E)-3-[4-(3-amino-2-methyl-3-oxopropoxy)-3-nitrophenyl]prop-2-enoic acid
CID 43312324
(E)-3-[3,5-dibromo-4-(2-methylpropoxy)phenyl]prop-2-enoic acid
CID 107739252
3-[4-(2-cyclopropylethoxy)-3,5-dimethylphenyl]prop-2-enoic acid
CID 77073912
3-[2,6-dimethyl-4-(propylaminomethyl)phenoxy]-2-methylpropanamide
CID 43311867
(Z)-3-(3,5-dimethyl-4-phenylmethoxyphenyl)prop-2-enamide
CID 170876730
(E)-3-[3,5-dibromo-4-(2-methoxypropoxy)phenyl]prop-2-enoic acid
CID 107739221
(E)-3-[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoic acid
CID 22134792

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(3-amino-2-methyl-3-oxopropoxy)-3,5-dimethylphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(3-amino-2-methyl-3-oxopropoxy)-3,5-dimethylphenyl]prop-2-enoic acid (CID 43312316) is (E)-3-[4-(3-amino-2-methyl-3-oxopropoxy)-3,5-dimethylphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(3-amino-2-methyl-3-oxopropoxy)-3,5-dimethylphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(3-amino-2-methyl-3-oxopropoxy)-3,5-dimethylphenyl]prop-2-enoic acid is Cc1cc(/C=C/C(=O)O)cc(C)c1OCC(C)C(N)=O.
What is the InChIKey of (E)-3-[4-(3-amino-2-methyl-3-oxopropoxy)-3,5-dimethylphenyl]prop-2-enoic acid?
The InChIKey is XUPBUECCUMEMKA-SNAWJCMRSA-N. The full InChI is InChI=1S/C15H19NO4/c1-9-6-12(4-5-13(17)18)7-10(2)14(9)20-8-11(3)15(16)19/h4-7,11H,8H2,1-3H3,(H2,16,19)(H,17,18)/b5-4+.
What are the key properties of (E)-3-[4-(3-amino-2-methyl-3-oxopropoxy)-3,5-dimethylphenyl]prop-2-enoic acid?
(E)-3-[4-(3-amino-2-methyl-3-oxopropoxy)-3,5-dimethylphenyl]prop-2-enoic acid has a molecular weight of 277.32 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(3-amino-2-methyl-3-oxopropoxy)-3,5-dimethylphenyl]prop-2-enoic acid is sourced from PubChem (CID 43312316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).