[4-[(E)-3-oxobut-1-enyl]phenoxy]methyl 2,2-dimethylbutanoate

C17H22O4 — CID 121352960

IUPAC[4-[(E)-3-oxobut-1-enyl]phenoxy]methyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCOc1ccc(/C=C/C(C)=O)cc1
InChIInChI=1S/C17H22O4/c1-5-17(3,4)16(19)21-12-20-15-10-8-14(9-11-15)7-6-13(2)18/h6-11H,5,12H2,1-4H3/b7-6+
InChIKeyYBHXJVJOJJMXFW-VOTSOKGWSA-N
MW290.36 g/mol
LogP3.60
Rot. Bonds7

About [4-[(E)-3-oxobut-1-enyl]phenoxy]methyl 2,2-dimethylbutanoate

[4-[(E)-3-oxobut-1-enyl]phenoxy]methyl 2,2-dimethylbutanoate (PubChem CID 121352960) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is [4-[(E)-3-oxobut-1-enyl]phenoxy]methyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[4-[(E)-3-oxobut-1-enyl]phenoxy]methyl 2,2-dimethylbutanoate
PubChem CID121352960
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name[4-[(E)-3-oxobut-1-enyl]phenoxy]methyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCOc1ccc(/C=C/C(C)=O)cc1
InChIInChI=1S/C17H22O4/c1-5-17(3,4)16(19)21-12-20-15-10-8-14(9-11-15)7-6-13(2)18/h6-11H,5,12H2,1-4H3/b7-6+
InChIKeyYBHXJVJOJJMXFW-VOTSOKGWSA-N
XLogP3.60
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 ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-[6-(2,2-dimethylbutanoyloxy)hexoxy]phenyl]prop-2-enoic acid
CID 89449626
4-(4-butoxyphenyl)but-3-en-2-one
CID 2772143
[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]methyl 2,2-dimethylbutanoate
CID 153307234
(E)-1-(4-methoxyphenyl)-4,4-dimethylhex-1-en-3-one
CID 153307172
[4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxymethyl]cyclohexyl]methyl 2,2-dimethylbutanoate
CID 153307201
2-(3-phenylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate
CID 74046505
2-[(E)-3-(4-propylphenyl)prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate
CID 153307195
2-(2,2-dimethylbutanoyloxy)ethyl 4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxybenzoate
CID 153307221
(E)-4-[4-(8-bromooctoxy)phenyl]but-3-en-2-one
CID 118112272
[4-[3-[4-(4-methoxyphenyl)phenyl]prop-2-enoyloxy]phenoxy]methyl 2,4-dimethyl-2-propan-2-ylpentanoate
CID 153457404
4-(4-hydroxyphenyl)but-3-en-2-one
CID 159706417
[3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxycyclohexyl] 2,2-dimethylbutanoate
CID 153307254

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-oxobut-1-enyl]phenoxy]methyl 2,2-dimethylbutanoate?
The IUPAC name of [4-[(E)-3-oxobut-1-enyl]phenoxy]methyl 2,2-dimethylbutanoate (CID 121352960) is [4-[(E)-3-oxobut-1-enyl]phenoxy]methyl 2,2-dimethylbutanoate.
What is the SMILES notation for [4-[(E)-3-oxobut-1-enyl]phenoxy]methyl 2,2-dimethylbutanoate?
The canonical SMILES for [4-[(E)-3-oxobut-1-enyl]phenoxy]methyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCOc1ccc(/C=C/C(C)=O)cc1.
What is the InChIKey of [4-[(E)-3-oxobut-1-enyl]phenoxy]methyl 2,2-dimethylbutanoate?
The InChIKey is YBHXJVJOJJMXFW-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H22O4/c1-5-17(3,4)16(19)21-12-20-15-10-8-14(9-11-15)7-6-13(2)18/h6-11H,5,12H2,1-4H3/b7-6+.
What are the key properties of [4-[(E)-3-oxobut-1-enyl]phenoxy]methyl 2,2-dimethylbutanoate?
[4-[(E)-3-oxobut-1-enyl]phenoxy]methyl 2,2-dimethylbutanoate has a molecular weight of 290.36 g/mol, XLogP of 3.60, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-oxobut-1-enyl]phenoxy]methyl 2,2-dimethylbutanoate is sourced from PubChem (CID 121352960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).