[2-methyl-1-oxo-3-(4-propan-2-ylphenyl)propan-2-yl] prop-2-enoate

C16H20O3 — CID 88520839

IUPAC[2-methyl-1-oxo-3-(4-propan-2-ylphenyl)propan-2-yl] prop-2-enoate
SMILESC=CC(=O)OC(C)(C=O)Cc1ccc(C(C)C)cc1
InChIInChI=1S/C16H20O3/c1-5-15(18)19-16(4,11-17)10-13-6-8-14(9-7-13)12(2)3/h5-9,11-12H,1,10H2,2-4H3
InChIKeyRASKYCIXNPLWMA-UHFFFAOYSA-N
MW260.33 g/mol
LogP3.04
Rot. Bonds6

About [2-methyl-1-oxo-3-(4-propan-2-ylphenyl)propan-2-yl] prop-2-enoate

[2-methyl-1-oxo-3-(4-propan-2-ylphenyl)propan-2-yl] prop-2-enoate (PubChem CID 88520839) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is [2-methyl-1-oxo-3-(4-propan-2-ylphenyl)propan-2-yl] prop-2-enoate.

Molecular Properties

Compound Name[2-methyl-1-oxo-3-(4-propan-2-ylphenyl)propan-2-yl] prop-2-enoate
PubChem CID88520839
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name[2-methyl-1-oxo-3-(4-propan-2-ylphenyl)propan-2-yl] prop-2-enoate
SMILESC=CC(=O)OC(C)(C=O)Cc1ccc(C(C)C)cc1
InChIInChI=1S/C16H20O3/c1-5-15(18)19-16(4,11-17)10-13-6-8-14(9-7-13)12(2)3/h5-9,11-12H,1,10H2,2-4H3
InChIKeyRASKYCIXNPLWMA-UHFFFAOYSA-N
XLogP3.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-2-[(4-propan-2-ylphenyl)methyl]but-3-en-1-ol
CID 102641912
[1,5-bis(4-methoxyphenyl)-2,4-dimethyl-3-oxo-4-prop-2-enoyloxypentan-2-yl] prop-2-enoate
CID 141253649
1-methoxy-2-methyl-3-(4-propan-2-ylphenyl)propan-2-ol
CID 65147096
1-(2,2-dimethylpropyl)-4-propan-2-ylbenzene;methane
CID 166076943
2-methyl-2-(4-propan-2-ylphenoxy)-3-(4-propan-2-ylphenyl)propanoic acid
CID 10688529
1-(2,2-dimethoxypropyl)-4-propan-2-ylbenzene
CID 71733772
1,2-bis(4-propan-2-ylphenyl)propan-2-yl dihydrogen phosphate
CID 162514643
2-hydrazinyl-2-methyl-3-(4-propan-2-ylphenyl)propanoic acid
CID 82129570
prop-2-enyl 2-(4-propan-2-ylphenyl)acetate
CID 175438226
(3-hydroxy-2-prop-2-enoyloxybutan-2-yl) prop-2-enoate
CID 174261354
1-[4-[2,2-dimethyl-3-[4-(2-prop-2-enoyloxypropoxy)phenyl]propyl]phenoxy]propan-2-yl prop-2-enoate
CID 20746543
tert-butyl N-[(4-propan-2-ylphenyl)methyl]carbamate
CID 20739774

Frequently Asked Questions

What is the IUPAC name of [2-methyl-1-oxo-3-(4-propan-2-ylphenyl)propan-2-yl] prop-2-enoate?
The IUPAC name of [2-methyl-1-oxo-3-(4-propan-2-ylphenyl)propan-2-yl] prop-2-enoate (CID 88520839) is [2-methyl-1-oxo-3-(4-propan-2-ylphenyl)propan-2-yl] prop-2-enoate.
What is the SMILES notation for [2-methyl-1-oxo-3-(4-propan-2-ylphenyl)propan-2-yl] prop-2-enoate?
The canonical SMILES for [2-methyl-1-oxo-3-(4-propan-2-ylphenyl)propan-2-yl] prop-2-enoate is C=CC(=O)OC(C)(C=O)Cc1ccc(C(C)C)cc1.
What is the InChIKey of [2-methyl-1-oxo-3-(4-propan-2-ylphenyl)propan-2-yl] prop-2-enoate?
The InChIKey is RASKYCIXNPLWMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3/c1-5-15(18)19-16(4,11-17)10-13-6-8-14(9-7-13)12(2)3/h5-9,11-12H,1,10H2,2-4H3.
What are the key properties of [2-methyl-1-oxo-3-(4-propan-2-ylphenyl)propan-2-yl] prop-2-enoate?
[2-methyl-1-oxo-3-(4-propan-2-ylphenyl)propan-2-yl] prop-2-enoate has a molecular weight of 260.33 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-1-oxo-3-(4-propan-2-ylphenyl)propan-2-yl] prop-2-enoate is sourced from PubChem (CID 88520839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).