1-(3-tert-butyl-2-ethoxy-5-methylphenyl)prop-2-en-1-one

C16H22O2 — CID 83959288

IUPAC1-(3-tert-butyl-2-ethoxy-5-methylphenyl)prop-2-en-1-one
SMILESC=CC(=O)c1cc(C)cc(C(C)(C)C)c1OCC
InChIInChI=1S/C16H22O2/c1-7-14(17)12-9-11(3)10-13(16(4,5)6)15(12)18-8-2/h7,9-10H,1,8H2,2-6H3
InChIKeyRYNZNHGIRFLVKY-UHFFFAOYSA-N
MW246.35 g/mol
LogP4.06
Rot. Bonds4

About 1-(3-tert-butyl-2-ethoxy-5-methylphenyl)prop-2-en-1-one

1-(3-tert-butyl-2-ethoxy-5-methylphenyl)prop-2-en-1-one (PubChem CID 83959288) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is 1-(3-tert-butyl-2-ethoxy-5-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(3-tert-butyl-2-ethoxy-5-methylphenyl)prop-2-en-1-one
PubChem CID83959288
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name1-(3-tert-butyl-2-ethoxy-5-methylphenyl)prop-2-en-1-one
SMILESC=CC(=O)c1cc(C)cc(C(C)(C)C)c1OCC
InChIInChI=1S/C16H22O2/c1-7-14(17)12-9-11(3)10-13(16(4,5)6)15(12)18-8-2/h7,9-10H,1,8H2,2-6H3
InChIKeyRYNZNHGIRFLVKY-UHFFFAOYSA-N
XLogP4.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-tert-butyl-2-ethoxy-5-methylbenzoate
CID 82551645
(E)-3-(3-tert-butyl-2-ethoxy-5-methylphenyl)but-2-enoic acid
CID 83959280
(2,6-ditert-butyl-4-methylphenyl) 2-(prop-2-enoylamino)acetate
CID 67943066
(2,6-ditert-butyl-4-methylphenyl) propanoate
CID 5105672
6-(3-tert-butyl-2-ethoxy-5-methylphenyl)-2-methylhexan-3-one
CID 83943073
1-(3-tert-butyl-2-methoxy-5-methylphenyl)-2-hydroxyethanone
CID 82291654
1-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)prop-2-en-1-one
CID 83958793
2-bromo-1-(3-tert-butyl-2-methoxy-5-methylphenyl)ethanone
CID 82490218
1-tert-butyl-5-methyl-2-prop-2-enoxy-3-prop-2-enylbenzene
CID 50888521
[2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methylphenyl)-3-ethyl-4-methylphenyl] prop-2-enoate
CID 118209116
1-(3-tert-butyl-2-ethoxy-5-methylphenyl)heptane-3,4-diol
CID 83943134
[2-tert-butyl-6-[[2-hydroxy-5-methyl-3-(2-methylbutan-2-yl)phenyl]methyl]-4-methylphenyl] prop-2-enoate
CID 154399243

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-2-ethoxy-5-methylphenyl)prop-2-en-1-one?
The IUPAC name of 1-(3-tert-butyl-2-ethoxy-5-methylphenyl)prop-2-en-1-one (CID 83959288) is 1-(3-tert-butyl-2-ethoxy-5-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(3-tert-butyl-2-ethoxy-5-methylphenyl)prop-2-en-1-one?
The canonical SMILES for 1-(3-tert-butyl-2-ethoxy-5-methylphenyl)prop-2-en-1-one is C=CC(=O)c1cc(C)cc(C(C)(C)C)c1OCC.
What is the InChIKey of 1-(3-tert-butyl-2-ethoxy-5-methylphenyl)prop-2-en-1-one?
The InChIKey is RYNZNHGIRFLVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2/c1-7-14(17)12-9-11(3)10-13(16(4,5)6)15(12)18-8-2/h7,9-10H,1,8H2,2-6H3.
What are the key properties of 1-(3-tert-butyl-2-ethoxy-5-methylphenyl)prop-2-en-1-one?
1-(3-tert-butyl-2-ethoxy-5-methylphenyl)prop-2-en-1-one has a molecular weight of 246.35 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-2-ethoxy-5-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 83959288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).