methyl (E)-2-methyl-5-(4-propan-2-ylphenyl)pent-2-enoate

C16H22O2 — CID 163184526

IUPACmethyl (E)-2-methyl-5-(4-propan-2-ylphenyl)pent-2-enoate
SMILESCOC(=O)/C(C)=C/CCc1ccc(C(C)C)cc1
InChIInChI=1S/C16H22O2/c1-12(2)15-10-8-14(9-11-15)7-5-6-13(3)16(17)18-4/h6,8-12H,5,7H2,1-4H3/b13-6+
InChIKeyARJQDAMXWKRPTE-AWNIVKPZSA-N
MW246.35 g/mol
LogP3.86
Rot. Bonds5

About methyl (E)-2-methyl-5-(4-propan-2-ylphenyl)pent-2-enoate

methyl (E)-2-methyl-5-(4-propan-2-ylphenyl)pent-2-enoate (PubChem CID 163184526) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is methyl (E)-2-methyl-5-(4-propan-2-ylphenyl)pent-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-methyl-5-(4-propan-2-ylphenyl)pent-2-enoate
PubChem CID163184526
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Namemethyl (E)-2-methyl-5-(4-propan-2-ylphenyl)pent-2-enoate
SMILESCOC(=O)/C(C)=C/CCc1ccc(C(C)C)cc1
InChIInChI=1S/C16H22O2/c1-12(2)15-10-8-14(9-11-15)7-5-6-13(3)16(17)18-4/h6,8-12H,5,7H2,1-4H3/b13-6+
InChIKeyARJQDAMXWKRPTE-AWNIVKPZSA-N
XLogP3.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.86
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 methyl (E)-2-methyl-5-(4-propan-2-ylphenyl)pent-2-enoate?
The IUPAC name of methyl (E)-2-methyl-5-(4-propan-2-ylphenyl)pent-2-enoate (CID 163184526) is methyl (E)-2-methyl-5-(4-propan-2-ylphenyl)pent-2-enoate.
What is the SMILES notation for methyl (E)-2-methyl-5-(4-propan-2-ylphenyl)pent-2-enoate?
The canonical SMILES for methyl (E)-2-methyl-5-(4-propan-2-ylphenyl)pent-2-enoate is COC(=O)/C(C)=C/CCc1ccc(C(C)C)cc1.
What is the InChIKey of methyl (E)-2-methyl-5-(4-propan-2-ylphenyl)pent-2-enoate?
The InChIKey is ARJQDAMXWKRPTE-AWNIVKPZSA-N. The full InChI is InChI=1S/C16H22O2/c1-12(2)15-10-8-14(9-11-15)7-5-6-13(3)16(17)18-4/h6,8-12H,5,7H2,1-4H3/b13-6+.
What are the key properties of methyl (E)-2-methyl-5-(4-propan-2-ylphenyl)pent-2-enoate?
methyl (E)-2-methyl-5-(4-propan-2-ylphenyl)pent-2-enoate has a molecular weight of 246.35 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-methyl-5-(4-propan-2-ylphenyl)pent-2-enoate is sourced from PubChem (CID 163184526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).