propan-2-yl (E)-4-(4-methylphenyl)-4-oxobut-2-enoate

C14H16O3 — CID 155518756

IUPACpropan-2-yl (E)-4-(4-methylphenyl)-4-oxobut-2-enoate
SMILESCc1ccc(C(=O)/C=C/C(=O)OC(C)C)cc1
InChIInChI=1S/C14H16O3/c1-10(2)17-14(16)9-8-13(15)12-6-4-11(3)5-7-12/h4-10H,1-3H3/b9-8+
InChIKeyBTHAFBCLNFVTEC-CMDGGOBGSA-N
MW232.28 g/mol
LogP2.69
Rot. Bonds4

About propan-2-yl (E)-4-(4-methylphenyl)-4-oxobut-2-enoate

propan-2-yl (E)-4-(4-methylphenyl)-4-oxobut-2-enoate (PubChem CID 155518756) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is propan-2-yl (E)-4-(4-methylphenyl)-4-oxobut-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (E)-4-(4-methylphenyl)-4-oxobut-2-enoate
PubChem CID155518756
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Namepropan-2-yl (E)-4-(4-methylphenyl)-4-oxobut-2-enoate
SMILESCc1ccc(C(=O)/C=C/C(=O)OC(C)C)cc1
InChIInChI=1S/C14H16O3/c1-10(2)17-14(16)9-8-13(15)12-6-4-11(3)5-7-12/h4-10H,1-3H3/b9-8+
InChIKeyBTHAFBCLNFVTEC-CMDGGOBGSA-N
XLogP2.69
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (E)-4-(4-methylphenyl)-4-oxobut-2-enoate?
The IUPAC name of propan-2-yl (E)-4-(4-methylphenyl)-4-oxobut-2-enoate (CID 155518756) is propan-2-yl (E)-4-(4-methylphenyl)-4-oxobut-2-enoate.
What is the SMILES notation for propan-2-yl (E)-4-(4-methylphenyl)-4-oxobut-2-enoate?
The canonical SMILES for propan-2-yl (E)-4-(4-methylphenyl)-4-oxobut-2-enoate is Cc1ccc(C(=O)/C=C/C(=O)OC(C)C)cc1.
What is the InChIKey of propan-2-yl (E)-4-(4-methylphenyl)-4-oxobut-2-enoate?
The InChIKey is BTHAFBCLNFVTEC-CMDGGOBGSA-N. The full InChI is InChI=1S/C14H16O3/c1-10(2)17-14(16)9-8-13(15)12-6-4-11(3)5-7-12/h4-10H,1-3H3/b9-8+.
What are the key properties of propan-2-yl (E)-4-(4-methylphenyl)-4-oxobut-2-enoate?
propan-2-yl (E)-4-(4-methylphenyl)-4-oxobut-2-enoate has a molecular weight of 232.28 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (E)-4-(4-methylphenyl)-4-oxobut-2-enoate is sourced from PubChem (CID 155518756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).