methyl (E)-3-(4-propan-2-ylphenyl)prop-2-enoate

C13H16O2 — CID 15533376

IUPACmethyl (E)-3-(4-propan-2-ylphenyl)prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(C(C)C)cc1
InChIInChI=1S/C13H16O2/c1-10(2)12-7-4-11(5-8-12)6-9-13(14)15-3/h4-10H,1-3H3/b9-6+
InChIKeyLEXDXRCVVQYSIJ-RMKNXTFCSA-N
MW204.27 g/mol
LogP3.00
Rot. Bonds3

About methyl (E)-3-(4-propan-2-ylphenyl)prop-2-enoate

methyl (E)-3-(4-propan-2-ylphenyl)prop-2-enoate (PubChem CID 15533376) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is methyl (E)-3-(4-propan-2-ylphenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(4-propan-2-ylphenyl)prop-2-enoate
PubChem CID15533376
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Namemethyl (E)-3-(4-propan-2-ylphenyl)prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(C(C)C)cc1
InChIInChI=1S/C13H16O2/c1-10(2)12-7-4-11(5-8-12)6-9-13(14)15-3/h4-10H,1-3H3/b9-6+
InChIKeyLEXDXRCVVQYSIJ-RMKNXTFCSA-N
XLogP3.00
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 ≤ 53.00
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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Related Compounds

Cinnamyl Acetate
CID 5282110
Methyl Cinnamate
CID 637520
Ethyl Cinnamate
CID 637758
Cinnamyl isobutyrate
CID 5355851
Linalyl cinnamate
CID 5355858
Isoamyl Cinnamate
CID 5273467
Allyl Cinnamate
CID 641423
Isobutyl Cinnamate
CID 778574
Propyl Cinnamate
CID 5270647
Isopropyl Cinnamate
CID 5273464
Butyl Cinnamate
CID 5273465
2-Propenoic acid, 3-phenyl-, pentyl ester
CID 97841

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(4-propan-2-ylphenyl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(4-propan-2-ylphenyl)prop-2-enoate (CID 15533376) is methyl (E)-3-(4-propan-2-ylphenyl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(4-propan-2-ylphenyl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(4-propan-2-ylphenyl)prop-2-enoate is COC(=O)/C=C/c1ccc(C(C)C)cc1.
What is the InChIKey of methyl (E)-3-(4-propan-2-ylphenyl)prop-2-enoate?
The InChIKey is LEXDXRCVVQYSIJ-RMKNXTFCSA-N. The full InChI is InChI=1S/C13H16O2/c1-10(2)12-7-4-11(5-8-12)6-9-13(14)15-3/h4-10H,1-3H3/b9-6+.
What are the key properties of methyl (E)-3-(4-propan-2-ylphenyl)prop-2-enoate?
methyl (E)-3-(4-propan-2-ylphenyl)prop-2-enoate has a molecular weight of 204.27 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(4-propan-2-ylphenyl)prop-2-enoate is sourced from PubChem (CID 15533376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).