(E)-3-[2-(3-oxopropyl)phenyl]prop-2-enoic acid

C12H12O3 — CID 166641973

IUPAC(E)-3-[2-(3-oxopropyl)phenyl]prop-2-enoic acid
SMILESO=CCCc1ccccc1/C=C/C(=O)O
InChIInChI=1S/C12H12O3/c13-9-3-6-10-4-1-2-5-11(10)7-8-12(14)15/h1-2,4-5,7-9H,3,6H2,(H,14,15)/b8-7+
InChIKeyVJGHZCFSKNCTEV-BQYQJAHWSA-N
MW204.23 g/mol
LogP1.92
Rot. Bonds5

About (E)-3-[2-(3-oxopropyl)phenyl]prop-2-enoic acid

(E)-3-[2-(3-oxopropyl)phenyl]prop-2-enoic acid (PubChem CID 166641973) has the molecular formula C12H12O3 and a molecular weight of 204.23 g/mol. Its IUPAC name is (E)-3-[2-(3-oxopropyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(3-oxopropyl)phenyl]prop-2-enoic acid
PubChem CID166641973
Molecular FormulaC12H12O3
Molecular Weight204.23 g/mol
Exact Mass204.08
IUPAC Name(E)-3-[2-(3-oxopropyl)phenyl]prop-2-enoic acid
SMILESO=CCCc1ccccc1/C=C/C(=O)O
InChIInChI=1S/C12H12O3/c13-9-3-6-10-4-1-2-5-11(10)7-8-12(14)15/h1-2,4-5,7-9H,3,6H2,(H,14,15)/b8-7+
InChIKeyVJGHZCFSKNCTEV-BQYQJAHWSA-N
XLogP1.92
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-ethylphenyl)prop-2-enoic acid
CID 6198622
3-[2-(bromomethyl)phenyl]prop-2-enoic acid
CID 54011364
(E)-3-[5-bromo-2-(3-oxopropyl)phenyl]prop-2-enoic acid
CID 134629363
(E)-3-(2-benzylphenyl)prop-2-enoic acid
CID 22364524
(E)-3-[2-[(2-hydroxyphenyl)methyl]phenyl]prop-2-enoic acid
CID 67513277
(E)-3-[2-[(dimethylamino)methyl]phenyl]prop-2-enoic acid
CID 82239064
(E)-3-[2-(3-ethoxy-3-oxopropyl)phenyl]prop-2-enoic acid
CID 166641850
(E)-3-[2-(diethylaminomethyl)phenyl]prop-2-enoic acid
CID 94233008
(E)-3-[2-[3-(4-methylpiperazin-1-yl)propyl]phenyl]prop-2-enoic acid
CID 170863220
(Z)-3-(2-hydroxyphenyl)prop-2-enoic acid
CID 5280841
5-[2-[(Z)-2-iodoethenyl]phenyl]pentanal
CID 11493360
(E)-3-[2-(4,6-dihydroxynonyl)phenyl]prop-2-enoic acid
CID 142769412

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(3-oxopropyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(3-oxopropyl)phenyl]prop-2-enoic acid (CID 166641973) is (E)-3-[2-(3-oxopropyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(3-oxopropyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(3-oxopropyl)phenyl]prop-2-enoic acid is O=CCCc1ccccc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[2-(3-oxopropyl)phenyl]prop-2-enoic acid?
The InChIKey is VJGHZCFSKNCTEV-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H12O3/c13-9-3-6-10-4-1-2-5-11(10)7-8-12(14)15/h1-2,4-5,7-9H,3,6H2,(H,14,15)/b8-7+.
What are the key properties of (E)-3-[2-(3-oxopropyl)phenyl]prop-2-enoic acid?
(E)-3-[2-(3-oxopropyl)phenyl]prop-2-enoic acid has a molecular weight of 204.23 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(3-oxopropyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 166641973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).