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

C14H16O4 — CID 166641850

IUPAC(E)-3-[2-(3-ethoxy-3-oxopropyl)phenyl]prop-2-enoic acid
SMILESCCOC(=O)CCc1ccccc1/C=C/C(=O)O
InChIInChI=1S/C14H16O4/c1-2-18-14(17)10-8-12-6-4-3-5-11(12)7-9-13(15)16/h3-7,9H,2,8,10H2,1H3,(H,15,16)/b9-7+
InChIKeyRWDPCTBPLNPSGD-VQHVLOKHSA-N
MW248.28 g/mol
LogP2.28
Rot. Bonds6

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

(E)-3-[2-(3-ethoxy-3-oxopropyl)phenyl]prop-2-enoic acid (PubChem CID 166641850) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is (E)-3-[2-(3-ethoxy-3-oxopropyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(3-ethoxy-3-oxopropyl)phenyl]prop-2-enoic acid
PubChem CID166641850
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name(E)-3-[2-(3-ethoxy-3-oxopropyl)phenyl]prop-2-enoic acid
SMILESCCOC(=O)CCc1ccccc1/C=C/C(=O)O
InChIInChI=1S/C14H16O4/c1-2-18-14(17)10-8-12-6-4-3-5-11(12)7-9-13(15)16/h3-7,9H,2,8,10H2,1H3,(H,15,16)/b9-7+
InChIKeyRWDPCTBPLNPSGD-VQHVLOKHSA-N
XLogP2.28
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.28
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

methyl 3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]propanoate
CID 102577172
(E)-3-[3-bromo-2-(3-ethoxy-3-oxopropyl)phenyl]prop-2-enoic acid
CID 134625125
(E)-3-(2-ethylphenyl)prop-2-enoic acid
CID 6198622
ethyl (Z)-3-[2-(3-oxobutyl)phenyl]prop-2-enoate
CID 101402562
(E)-3-[2-(3-oxopropyl)phenyl]prop-2-enoic acid
CID 166641973
(E)-3-[2-bromo-5-(3-ethoxy-3-oxopropyl)phenyl]prop-2-enoic acid
CID 118994479
(E)-3-[2-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]phenyl]prop-2-enoic acid
CID 22301101
ethyl 4-[2-(2-hydroxyethyl)phenyl]but-3-enoate
CID 170796058
(E)-3-[2-(diethylaminomethyl)phenyl]prop-2-enoic acid
CID 94233008
ethyl 3-[2-(1,1-difluoroethyl)phenyl]propanoate
CID 134444752
ethyl 3-[2-(2-hydroxyphenyl)phenyl]propanoate
CID 67626781
3-[2-(bromomethyl)phenyl]prop-2-enoic acid
CID 54011364

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(3-ethoxy-3-oxopropyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(3-ethoxy-3-oxopropyl)phenyl]prop-2-enoic acid (CID 166641850) is (E)-3-[2-(3-ethoxy-3-oxopropyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(3-ethoxy-3-oxopropyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(3-ethoxy-3-oxopropyl)phenyl]prop-2-enoic acid is CCOC(=O)CCc1ccccc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[2-(3-ethoxy-3-oxopropyl)phenyl]prop-2-enoic acid?
The InChIKey is RWDPCTBPLNPSGD-VQHVLOKHSA-N. The full InChI is InChI=1S/C14H16O4/c1-2-18-14(17)10-8-12-6-4-3-5-11(12)7-9-13(15)16/h3-7,9H,2,8,10H2,1H3,(H,15,16)/b9-7+.
What are the key properties of (E)-3-[2-(3-ethoxy-3-oxopropyl)phenyl]prop-2-enoic acid?
(E)-3-[2-(3-ethoxy-3-oxopropyl)phenyl]prop-2-enoic acid has a molecular weight of 248.28 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(3-ethoxy-3-oxopropyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 166641850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).