2-(3-phenylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate

C17H22O4 — CID 74046505

IUPAC2-(3-phenylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCOC(=O)C=Cc1ccccc1
InChIInChI=1S/C17H22O4/c1-4-17(2,3)16(19)21-13-12-20-15(18)11-10-14-8-6-5-7-9-14/h5-11H,4,12-13H2,1-3H3
InChIKeyMQPYYVUFVBJZKE-UHFFFAOYSA-N
MW290.36 g/mol
LogP3.22
Rot. Bonds7

About 2-(3-phenylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate

2-(3-phenylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate (PubChem CID 74046505) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is 2-(3-phenylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2-(3-phenylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate
PubChem CID74046505
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name2-(3-phenylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCOC(=O)C=Cc1ccccc1
InChIInChI=1S/C17H22O4/c1-4-17(2,3)16(19)21-13-12-20-15(18)11-10-14-8-6-5-7-9-14/h5-11H,4,12-13H2,1-3H3
InChIKeyMQPYYVUFVBJZKE-UHFFFAOYSA-N
XLogP3.22
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.22
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'}

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Related Compounds

2-[(E)-3-(4-propylphenyl)prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate
CID 153307195
2-[(E)-3-(4-heptylphenyl)prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate
CID 155639547
2-[2-[(E)-3-[2-(2,2-dimethylbutanoyloxy)ethoxy]-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 155639527
2-acetyloxyethyl 3-phenylprop-2-enoate
CID 137478335
2-prop-2-enoyloxyethyl 3-phenylprop-2-enoate
CID 53424506
2-[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate
CID 153307223
(E)-3-[4-[6-(2,2-dimethylbutanoyloxy)hexoxy]phenyl]prop-2-enoic acid
CID 89449626
2-[2-(tert-butylamino)ethoxy]ethyl (E)-3-phenylprop-2-enoate
CID 163977114
triethyl-[2-(3-phenylprop-2-enoyloxy)ethyl]azanium
CID 123772067
2-(2,2-dimethylbutanoyloxy)ethyl 4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxybenzoate
CID 153307221
2-ethenoxyethyl 3-phenylprop-2-enoate
CID 54391512
2-methylidene-4-(3-phenylprop-2-enoyloxy)butanoic acid
CID 57040443

Frequently Asked Questions

What is the IUPAC name of 2-(3-phenylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate?
The IUPAC name of 2-(3-phenylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate (CID 74046505) is 2-(3-phenylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate.
What is the SMILES notation for 2-(3-phenylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate?
The canonical SMILES for 2-(3-phenylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCCOC(=O)C=Cc1ccccc1.
What is the InChIKey of 2-(3-phenylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate?
The InChIKey is MQPYYVUFVBJZKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O4/c1-4-17(2,3)16(19)21-13-12-20-15(18)11-10-14-8-6-5-7-9-14/h5-11H,4,12-13H2,1-3H3.
What are the key properties of 2-(3-phenylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate?
2-(3-phenylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate has a molecular weight of 290.36 g/mol, XLogP of 3.22, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 74046505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).