tert-butyl (E)-3-(4-chloro-2-propan-2-ylphenyl)prop-2-enoate

C16H21ClO2 — CID 142948733

IUPACtert-butyl (E)-3-(4-chloro-2-propan-2-ylphenyl)prop-2-enoate
SMILESCC(C)c1cc(Cl)ccc1/C=C/C(=O)OC(C)(C)C
InChIInChI=1S/C16H21ClO2/c1-11(2)14-10-13(17)8-6-12(14)7-9-15(18)19-16(3,4)5/h6-11H,1-5H3/b9-7+
InChIKeyNUCXEBXXOXKRQU-VQHVLOKHSA-N
MW280.80 g/mol
LogP4.82
Rot. Bonds3

About tert-butyl (E)-3-(4-chloro-2-propan-2-ylphenyl)prop-2-enoate

tert-butyl (E)-3-(4-chloro-2-propan-2-ylphenyl)prop-2-enoate (PubChem CID 142948733) has the molecular formula C16H21ClO2 and a molecular weight of 280.80 g/mol. Its IUPAC name is tert-butyl (E)-3-(4-chloro-2-propan-2-ylphenyl)prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-(4-chloro-2-propan-2-ylphenyl)prop-2-enoate
PubChem CID142948733
Molecular FormulaC16H21ClO2
Molecular Weight280.80 g/mol
Exact Mass280.12
IUPAC Nametert-butyl (E)-3-(4-chloro-2-propan-2-ylphenyl)prop-2-enoate
SMILESCC(C)c1cc(Cl)ccc1/C=C/C(=O)OC(C)(C)C
InChIInChI=1S/C16H21ClO2/c1-11(2)14-10-13(17)8-6-12(14)7-9-15(18)19-16(3,4)5/h6-11H,1-5H3/b9-7+
InChIKeyNUCXEBXXOXKRQU-VQHVLOKHSA-N
XLogP4.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.80
LogP ≤ 54.82
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-(4-chloro-2-propan-2-ylphenyl)prop-2-enoate?
The IUPAC name of tert-butyl (E)-3-(4-chloro-2-propan-2-ylphenyl)prop-2-enoate (CID 142948733) is tert-butyl (E)-3-(4-chloro-2-propan-2-ylphenyl)prop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-(4-chloro-2-propan-2-ylphenyl)prop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-(4-chloro-2-propan-2-ylphenyl)prop-2-enoate is CC(C)c1cc(Cl)ccc1/C=C/C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (E)-3-(4-chloro-2-propan-2-ylphenyl)prop-2-enoate?
The InChIKey is NUCXEBXXOXKRQU-VQHVLOKHSA-N. The full InChI is InChI=1S/C16H21ClO2/c1-11(2)14-10-13(17)8-6-12(14)7-9-15(18)19-16(3,4)5/h6-11H,1-5H3/b9-7+.
What are the key properties of tert-butyl (E)-3-(4-chloro-2-propan-2-ylphenyl)prop-2-enoate?
tert-butyl (E)-3-(4-chloro-2-propan-2-ylphenyl)prop-2-enoate has a molecular weight of 280.80 g/mol, XLogP of 4.82, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-(4-chloro-2-propan-2-ylphenyl)prop-2-enoate is sourced from PubChem (CID 142948733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).