(E)-3-(4-methoxycarbonylphenyl)prop-2-enoic acid

C11H10O4 — CID 1472795

IUPAC(E)-3-(4-methoxycarbonylphenyl)prop-2-enoic acid
SMILESCOC(=O)c1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C11H10O4/c1-15-11(14)9-5-2-8(3-6-9)4-7-10(12)13/h2-7H,1H3,(H,12,13)/b7-4+
InChIKeyPVHMYONDAPXJSB-QPJJXVBHSA-N
MW206.20 g/mol
LogP1.57
Rot. Bonds3

About (E)-3-(4-methoxycarbonylphenyl)prop-2-enoic acid

(E)-3-(4-methoxycarbonylphenyl)prop-2-enoic acid (PubChem CID 1472795) has the molecular formula C11H10O4 and a molecular weight of 206.20 g/mol. Its IUPAC name is (E)-3-(4-methoxycarbonylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4-methoxycarbonylphenyl)prop-2-enoic acid
PubChem CID1472795
Molecular FormulaC11H10O4
Molecular Weight206.20 g/mol
Exact Mass206.06
IUPAC Name(E)-3-(4-methoxycarbonylphenyl)prop-2-enoic acid
SMILESCOC(=O)c1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C11H10O4/c1-15-11(14)9-5-2-8(3-6-9)4-7-10(12)13/h2-7H,1H3,(H,12,13)/b7-4+
InChIKeyPVHMYONDAPXJSB-QPJJXVBHSA-N
XLogP1.57
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.20
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Benzoic Acid
CID 243
Benzyl Benzoate
CID 2345
Diethyl Phthalate
CID 6781
Dimethyl Phthalate
CID 8554
Methyl Benzoate
CID 7150
Terephthalic Acid
CID 7489
Dimethyl terephthalate
CID 8441
Butyl Benzoate
CID 8698
P-Toluic Acid
CID 7470
Monobutyl phthalate
CID 8575
Mono(2-ethylhexyl) phthalate
CID 20393
Hexyl benzoate
CID 23235

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methoxycarbonylphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(4-methoxycarbonylphenyl)prop-2-enoic acid (CID 1472795) is (E)-3-(4-methoxycarbonylphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(4-methoxycarbonylphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(4-methoxycarbonylphenyl)prop-2-enoic acid is COC(=O)c1ccc(/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-(4-methoxycarbonylphenyl)prop-2-enoic acid?
The InChIKey is PVHMYONDAPXJSB-QPJJXVBHSA-N. The full InChI is InChI=1S/C11H10O4/c1-15-11(14)9-5-2-8(3-6-9)4-7-10(12)13/h2-7H,1H3,(H,12,13)/b7-4+.
What are the key properties of (E)-3-(4-methoxycarbonylphenyl)prop-2-enoic acid?
(E)-3-(4-methoxycarbonylphenyl)prop-2-enoic acid has a molecular weight of 206.20 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methoxycarbonylphenyl)prop-2-enoic acid is sourced from PubChem (CID 1472795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).