2-[(E)-3-(4-propylphenyl)prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate

C20H28O4 — CID 153307195

IUPAC2-[(E)-3-(4-propylphenyl)prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate
SMILESCCCc1ccc(/C=C/C(=O)OCCOC(=O)C(C)(C)CC)cc1
InChIInChI=1S/C20H28O4/c1-5-7-16-8-10-17(11-9-16)12-13-18(21)23-14-15-24-19(22)20(3,4)6-2/h8-13H,5-7,14-15H2,1-4H3/b13-12+
InChIKeyRNNJSMONCDYZDS-OUKQBFOZSA-N
MW332.44 g/mol
LogP4.17
Rot. Bonds9

About 2-[(E)-3-(4-propylphenyl)prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate

2-[(E)-3-(4-propylphenyl)prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate (PubChem CID 153307195) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is 2-[(E)-3-(4-propylphenyl)prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2-[(E)-3-(4-propylphenyl)prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate
PubChem CID153307195
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name2-[(E)-3-(4-propylphenyl)prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate
SMILESCCCc1ccc(/C=C/C(=O)OCCOC(=O)C(C)(C)CC)cc1
InChIInChI=1S/C20H28O4/c1-5-7-16-8-10-17(11-9-16)12-13-18(21)23-14-15-24-19(22)20(3,4)6-2/h8-13H,5-7,14-15H2,1-4H3/b13-12+
InChIKeyRNNJSMONCDYZDS-OUKQBFOZSA-N
XLogP4.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(E)-3-(4-propylphenyl)prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate 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-[(E)-3-(4-heptylphenyl)prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate
CID 155639547
2-(3-phenylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate
CID 74046505
1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-[4-[4-[3-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]-3-oxopropyl]phenyl]phenyl] butanedioate
CID 90337436
[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]methyl 2,2-dimethylbutanoate
CID 153307234
2-(2,2-dimethylbutanoyloxy)ethyl 4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxybenzoate
CID 153307221
2-[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate;2-[(E)-3-(3,4-dimethylphenyl)prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate;2-[(E)-3-[4-(2-methylpropyl)phenyl]prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate
CID 158831729
(E)-3-[4-[6-(2,2-dimethylbutanoyloxy)hexoxy]phenyl]prop-2-enoic acid
CID 89449626
2-[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate
CID 153307223
[4-[4-(3-butoxy-3-oxoprop-1-enyl)phenyl]phenyl] 4-[2-[2-(2,2-dimethylbutanoyloxy)ethoxy]ethoxy]benzoate
CID 76574843
2-[(E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate;2-[(E)-3-(4-octadecoxyphenyl)prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate;2-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate
CID 164986116
[4-[(E)-3-oxo-3-pentoxyprop-1-enyl]phenyl] 4-[4-[2-[2-(2,2-dimethylbutanoyloxy)ethoxy]ethoxy]phenyl]benzoate
CID 121473977
ethyl (Z)-3-(4-hexylphenyl)prop-2-enoate
CID 11219172

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-(4-propylphenyl)prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate?
The IUPAC name of 2-[(E)-3-(4-propylphenyl)prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate (CID 153307195) is 2-[(E)-3-(4-propylphenyl)prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate.
What is the SMILES notation for 2-[(E)-3-(4-propylphenyl)prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate?
The canonical SMILES for 2-[(E)-3-(4-propylphenyl)prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate is CCCc1ccc(/C=C/C(=O)OCCOC(=O)C(C)(C)CC)cc1.
What is the InChIKey of 2-[(E)-3-(4-propylphenyl)prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate?
The InChIKey is RNNJSMONCDYZDS-OUKQBFOZSA-N. The full InChI is InChI=1S/C20H28O4/c1-5-7-16-8-10-17(11-9-16)12-13-18(21)23-14-15-24-19(22)20(3,4)6-2/h8-13H,5-7,14-15H2,1-4H3/b13-12+.
What are the key properties of 2-[(E)-3-(4-propylphenyl)prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate?
2-[(E)-3-(4-propylphenyl)prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate has a molecular weight of 332.44 g/mol, XLogP of 4.17, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-(4-propylphenyl)prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 153307195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).