2-[2-[(E)-3-[2-(2,2-dimethylbutanoyloxy)ethoxy]-3-oxoprop-1-enyl]phenoxy]acetic acid

C19H24O7 — CID 155639527

IUPAC2-[2-[(E)-3-[2-(2,2-dimethylbutanoyloxy)ethoxy]-3-oxoprop-1-enyl]phenoxy]acetic acid
SMILESCCC(C)(C)C(=O)OCCOC(=O)/C=C/c1ccccc1OCC(=O)O
InChIInChI=1S/C19H24O7/c1-4-19(2,3)18(23)25-12-11-24-17(22)10-9-14-7-5-6-8-15(14)26-13-16(20)21/h5-10H,4,11-13H2,1-3H3,(H,20,21)/b10-9+
InChIKeyRTWAKAMQLHLPHJ-MDZDMXLPSA-N
MW364.39 g/mol
LogP2.69
Rot. Bonds10

About 2-[2-[(E)-3-[2-(2,2-dimethylbutanoyloxy)ethoxy]-3-oxoprop-1-enyl]phenoxy]acetic acid

2-[2-[(E)-3-[2-(2,2-dimethylbutanoyloxy)ethoxy]-3-oxoprop-1-enyl]phenoxy]acetic acid (PubChem CID 155639527) has the molecular formula C19H24O7 and a molecular weight of 364.39 g/mol. Its IUPAC name is 2-[2-[(E)-3-[2-(2,2-dimethylbutanoyloxy)ethoxy]-3-oxoprop-1-enyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(E)-3-[2-(2,2-dimethylbutanoyloxy)ethoxy]-3-oxoprop-1-enyl]phenoxy]acetic acid
PubChem CID155639527
Molecular FormulaC19H24O7
Molecular Weight364.39 g/mol
Exact Mass364.15
IUPAC Name2-[2-[(E)-3-[2-(2,2-dimethylbutanoyloxy)ethoxy]-3-oxoprop-1-enyl]phenoxy]acetic acid
SMILESCCC(C)(C)C(=O)OCCOC(=O)/C=C/c1ccccc1OCC(=O)O
InChIInChI=1S/C19H24O7/c1-4-19(2,3)18(23)25-12-11-24-17(22)10-9-14-7-5-6-8-15(14)26-13-16(20)21/h5-10H,4,11-13H2,1-3H3,(H,20,21)/b10-9+
InChIKeyRTWAKAMQLHLPHJ-MDZDMXLPSA-N
XLogP2.69
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.39
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[2-[(E)-3-[2-(2,2-dimethylbutanoyloxy)ethoxy]-3-oxoprop-1-enyl]phenoxy]acetic acid 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

2-(3-phenylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate
CID 74046505
2-[2-(3-amino-3-oxoprop-1-enyl)phenoxy]acetic acid
CID 169482271
2-[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate
CID 153307223
2-[2-[(E)-but-1-enyl]phenoxy]acetic acid
CID 5354871
ethyl (E)-3-(2-butoxyphenyl)prop-2-enoate
CID 102534694
butyl 3-[2-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoate
CID 140807759
ethyl 3-[2-(2-methoxy-2-oxoethoxy)phenyl]prop-2-enoate
CID 169481272
2-[(E)-3-(4-propylphenyl)prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate
CID 153307195
ethyl 3-[2-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoate
CID 140807744
ethyl (E)-3-(2-heptoxyphenyl)prop-2-enoate
CID 69051271
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 8560480
[2-(N-methylanilino)-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 7850796

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-3-[2-(2,2-dimethylbutanoyloxy)ethoxy]-3-oxoprop-1-enyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-[(E)-3-[2-(2,2-dimethylbutanoyloxy)ethoxy]-3-oxoprop-1-enyl]phenoxy]acetic acid (CID 155639527) is 2-[2-[(E)-3-[2-(2,2-dimethylbutanoyloxy)ethoxy]-3-oxoprop-1-enyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[(E)-3-[2-(2,2-dimethylbutanoyloxy)ethoxy]-3-oxoprop-1-enyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-[(E)-3-[2-(2,2-dimethylbutanoyloxy)ethoxy]-3-oxoprop-1-enyl]phenoxy]acetic acid is CCC(C)(C)C(=O)OCCOC(=O)/C=C/c1ccccc1OCC(=O)O.
What is the InChIKey of 2-[2-[(E)-3-[2-(2,2-dimethylbutanoyloxy)ethoxy]-3-oxoprop-1-enyl]phenoxy]acetic acid?
The InChIKey is RTWAKAMQLHLPHJ-MDZDMXLPSA-N. The full InChI is InChI=1S/C19H24O7/c1-4-19(2,3)18(23)25-12-11-24-17(22)10-9-14-7-5-6-8-15(14)26-13-16(20)21/h5-10H,4,11-13H2,1-3H3,(H,20,21)/b10-9+.
What are the key properties of 2-[2-[(E)-3-[2-(2,2-dimethylbutanoyloxy)ethoxy]-3-oxoprop-1-enyl]phenoxy]acetic acid?
2-[2-[(E)-3-[2-(2,2-dimethylbutanoyloxy)ethoxy]-3-oxoprop-1-enyl]phenoxy]acetic acid has a molecular weight of 364.39 g/mol, XLogP of 2.69, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-3-[2-(2,2-dimethylbutanoyloxy)ethoxy]-3-oxoprop-1-enyl]phenoxy]acetic acid is sourced from PubChem (CID 155639527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).