methyl 4-methyl-3-phenylpent-2-enoate

C13H16O2 — CID 85106865

IUPACmethyl 4-methyl-3-phenylpent-2-enoate
SMILESCOC(=O)C=C(c1ccccc1)C(C)C
InChIInChI=1S/C13H16O2/c1-10(2)12(9-13(14)15-3)11-7-5-4-6-8-11/h4-10H,1-3H3
InChIKeyRGSAQUTVOAUHKK-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.90
Rot. Bonds3

About methyl 4-methyl-3-phenylpent-2-enoate

methyl 4-methyl-3-phenylpent-2-enoate (PubChem CID 85106865) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is methyl 4-methyl-3-phenylpent-2-enoate.

Molecular Properties

Compound Namemethyl 4-methyl-3-phenylpent-2-enoate
PubChem CID85106865
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Namemethyl 4-methyl-3-phenylpent-2-enoate
SMILESCOC(=O)C=C(c1ccccc1)C(C)C
InChIInChI=1S/C13H16O2/c1-10(2)12(9-13(14)15-3)11-7-5-4-6-8-11/h4-10H,1-3H3
InChIKeyRGSAQUTVOAUHKK-UHFFFAOYSA-N
XLogP2.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.90
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 4-methyl-3-phenylpent-2-enoate?
The IUPAC name of methyl 4-methyl-3-phenylpent-2-enoate (CID 85106865) is methyl 4-methyl-3-phenylpent-2-enoate.
What is the SMILES notation for methyl 4-methyl-3-phenylpent-2-enoate?
The canonical SMILES for methyl 4-methyl-3-phenylpent-2-enoate is COC(=O)C=C(c1ccccc1)C(C)C.
What is the InChIKey of methyl 4-methyl-3-phenylpent-2-enoate?
The InChIKey is RGSAQUTVOAUHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2/c1-10(2)12(9-13(14)15-3)11-7-5-4-6-8-11/h4-10H,1-3H3.
What are the key properties of methyl 4-methyl-3-phenylpent-2-enoate?
methyl 4-methyl-3-phenylpent-2-enoate has a molecular weight of 204.27 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-phenylpent-2-enoate is sourced from PubChem (CID 85106865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).