(3-tert-butyl-2-ethenoxy-6-prop-2-enoylphenyl) acetate

C17H20O4 — CID 140988034

IUPAC(3-tert-butyl-2-ethenoxy-6-prop-2-enoylphenyl) acetate
SMILESC=COc1c(C(C)(C)C)ccc(C(=O)C=C)c1OC(C)=O
InChIInChI=1S/C17H20O4/c1-7-14(19)12-9-10-13(17(4,5)6)16(20-8-2)15(12)21-11(3)18/h7-10H,1-2H2,3-6H3
InChIKeyQPDSDUJBMYVUOY-UHFFFAOYSA-N
MW288.34 g/mol
LogP3.80
Rot. Bonds5

About (3-tert-butyl-2-ethenoxy-6-prop-2-enoylphenyl) acetate

(3-tert-butyl-2-ethenoxy-6-prop-2-enoylphenyl) acetate (PubChem CID 140988034) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is (3-tert-butyl-2-ethenoxy-6-prop-2-enoylphenyl) acetate.

Molecular Properties

Compound Name(3-tert-butyl-2-ethenoxy-6-prop-2-enoylphenyl) acetate
PubChem CID140988034
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Name(3-tert-butyl-2-ethenoxy-6-prop-2-enoylphenyl) acetate
SMILESC=COc1c(C(C)(C)C)ccc(C(=O)C=C)c1OC(C)=O
InChIInChI=1S/C17H20O4/c1-7-14(19)12-9-10-13(17(4,5)6)16(20-8-2)15(12)21-11(3)18/h7-10H,1-2H2,3-6H3
InChIKeyQPDSDUJBMYVUOY-UHFFFAOYSA-N
XLogP3.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2-tert-butyl-6-ethenylphenyl) acetate
CID 10704049
(3,6-ditert-butyl-2-formylphenyl) acetate
CID 11219619
[2-(benzotriazol-2-yl)-6-tert-butylphenyl] acetate
CID 57023113
[4-tert-butyl-2,6-bis(ethenyl)phenyl] acetate
CID 102427830
1-(3-tert-butyl-2-ethoxy-5-methylphenyl)prop-2-en-1-one
CID 83959288
2-acetyloxy-3,5-ditert-butylbenzoic acid
CID 15219417
3-tert-butyl-2-ethenoxy-N-(1-pyridin-2-ylcyclopropyl)benzamide
CID 69191528
(2-tert-butyl-6-methylphenyl) 2-methylprop-2-enoate;ethane;prop-1-ene
CID 177153144
3-ethenoxy-4-methyl-2-nitrobenzoic acid
CID 90081424
[2,4-ditert-butyl-6-(2-methylprop-1-enyl)phenyl] acetate
CID 59708783
1-(4-hydroxynaphthalen-1-yl)prop-2-en-1-one
CID 154150476
tert-butyl 2-acetyloxy-5-ethenyl-3-(trifluoromethyl)benzoate
CID 166736466

Frequently Asked Questions

What is the IUPAC name of (3-tert-butyl-2-ethenoxy-6-prop-2-enoylphenyl) acetate?
The IUPAC name of (3-tert-butyl-2-ethenoxy-6-prop-2-enoylphenyl) acetate (CID 140988034) is (3-tert-butyl-2-ethenoxy-6-prop-2-enoylphenyl) acetate.
What is the SMILES notation for (3-tert-butyl-2-ethenoxy-6-prop-2-enoylphenyl) acetate?
The canonical SMILES for (3-tert-butyl-2-ethenoxy-6-prop-2-enoylphenyl) acetate is C=COc1c(C(C)(C)C)ccc(C(=O)C=C)c1OC(C)=O.
What is the InChIKey of (3-tert-butyl-2-ethenoxy-6-prop-2-enoylphenyl) acetate?
The InChIKey is QPDSDUJBMYVUOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O4/c1-7-14(19)12-9-10-13(17(4,5)6)16(20-8-2)15(12)21-11(3)18/h7-10H,1-2H2,3-6H3.
What are the key properties of (3-tert-butyl-2-ethenoxy-6-prop-2-enoylphenyl) acetate?
(3-tert-butyl-2-ethenoxy-6-prop-2-enoylphenyl) acetate has a molecular weight of 288.34 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-tert-butyl-2-ethenoxy-6-prop-2-enoylphenyl) acetate is sourced from PubChem (CID 140988034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).