(E)-3-(4-acetyloxy-3,5-dimethylphenyl)prop-2-enoate

C13H13O4- — CID 22134835

IUPAC(E)-3-(4-acetyloxy-3,5-dimethylphenyl)prop-2-enoate
SMILESCC(=O)Oc1c(C)cc(/C=C/C(=O)[O-])cc1C
InChIInChI=1S/C13H14O4/c1-8-6-11(4-5-12(15)16)7-9(2)13(8)17-10(3)14/h4-7H,1-3H3,(H,15,16)/p-1/b5-4+
InChIKeyQVBINQYEJHPBIH-SNAWJCMRSA-M
MW233.24 g/mol
LogP0.99
Rot. Bonds3

About (E)-3-(4-acetyloxy-3,5-dimethylphenyl)prop-2-enoate

(E)-3-(4-acetyloxy-3,5-dimethylphenyl)prop-2-enoate (PubChem CID 22134835) has the molecular formula C13H13O4- and a molecular weight of 233.24 g/mol. Its IUPAC name is (E)-3-(4-acetyloxy-3,5-dimethylphenyl)prop-2-enoate.

Molecular Properties

Compound Name(E)-3-(4-acetyloxy-3,5-dimethylphenyl)prop-2-enoate
PubChem CID22134835
Molecular FormulaC13H13O4-
Molecular Weight233.24 g/mol
Exact Mass233.08
IUPAC Name(E)-3-(4-acetyloxy-3,5-dimethylphenyl)prop-2-enoate
SMILESCC(=O)Oc1c(C)cc(/C=C/C(=O)[O-])cc1C
InChIInChI=1S/C13H14O4/c1-8-6-11(4-5-12(15)16)7-9(2)13(8)17-10(3)14/h4-7H,1-3H3,(H,15,16)/p-1/b5-4+
InChIKeyQVBINQYEJHPBIH-SNAWJCMRSA-M
XLogP0.99
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.24
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-acetyloxy-3,5-dimethylphenyl)prop-2-enoate?
The IUPAC name of (E)-3-(4-acetyloxy-3,5-dimethylphenyl)prop-2-enoate (CID 22134835) is (E)-3-(4-acetyloxy-3,5-dimethylphenyl)prop-2-enoate.
What is the SMILES notation for (E)-3-(4-acetyloxy-3,5-dimethylphenyl)prop-2-enoate?
The canonical SMILES for (E)-3-(4-acetyloxy-3,5-dimethylphenyl)prop-2-enoate is CC(=O)Oc1c(C)cc(/C=C/C(=O)[O-])cc1C.
What is the InChIKey of (E)-3-(4-acetyloxy-3,5-dimethylphenyl)prop-2-enoate?
The InChIKey is QVBINQYEJHPBIH-SNAWJCMRSA-M. The full InChI is InChI=1S/C13H14O4/c1-8-6-11(4-5-12(15)16)7-9(2)13(8)17-10(3)14/h4-7H,1-3H3,(H,15,16)/p-1/b5-4+.
What are the key properties of (E)-3-(4-acetyloxy-3,5-dimethylphenyl)prop-2-enoate?
(E)-3-(4-acetyloxy-3,5-dimethylphenyl)prop-2-enoate has a molecular weight of 233.24 g/mol, XLogP of 0.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-acetyloxy-3,5-dimethylphenyl)prop-2-enoate is sourced from PubChem (CID 22134835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).