2-[2-(3-ethoxy-3-oxopropyl)-6-methylphenyl]acetic acid

C14H18O4 — CID 134614862

IUPAC2-[2-(3-ethoxy-3-oxopropyl)-6-methylphenyl]acetic acid
SMILESCCOC(=O)CCc1cccc(C)c1CC(=O)O
InChIInChI=1S/C14H18O4/c1-3-18-14(17)8-7-11-6-4-5-10(2)12(11)9-13(15)16/h4-6H,3,7-9H2,1-2H3,(H,15,16)
InChIKeyCRRMQCXHZMKHOO-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.12
Rot. Bonds6

About 2-[2-(3-ethoxy-3-oxopropyl)-6-methylphenyl]acetic acid

2-[2-(3-ethoxy-3-oxopropyl)-6-methylphenyl]acetic acid (PubChem CID 134614862) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 2-[2-(3-ethoxy-3-oxopropyl)-6-methylphenyl]acetic acid.

Molecular Properties

Compound Name2-[2-(3-ethoxy-3-oxopropyl)-6-methylphenyl]acetic acid
PubChem CID134614862
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name2-[2-(3-ethoxy-3-oxopropyl)-6-methylphenyl]acetic acid
SMILESCCOC(=O)CCc1cccc(C)c1CC(=O)O
InChIInChI=1S/C14H18O4/c1-3-18-14(17)8-7-11-6-4-5-10(2)12(11)9-13(15)16/h4-6H,3,7-9H2,1-2H3,(H,15,16)
InChIKeyCRRMQCXHZMKHOO-UHFFFAOYSA-N
XLogP2.12
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-[2-(cyanomethyl)-3-methylphenyl]propanoate
CID 134614860
2-[3-(3-ethoxy-3-oxopropyl)-2-(hydroxymethyl)phenyl]-2-hydroxyacetic acid
CID 134657324
ethyl 6-(2-methylphenyl)-4-oxohexanoate
CID 63900705
ethyl 3-(3-methoxy-2-methylphenyl)propanoate
CID 68850412
3-(2-ethyl-6-methylphenyl)propanoic acid
CID 82158159
ethyl 2-[2-(3-bromo-2-oxopropyl)-6-methylphenyl]acetate
CID 134631741
2-[2-amino-3-(3-ethoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 118825025
ethyl 3-[2-(2-hydroxyphenyl)phenyl]propanoate
CID 67626781
2-[2-methyl-6-[2-[2,3,4-tri(propan-2-yl)phenyl]ethyl]phenyl]acetic acid
CID 175156186
ethyl 3-[2-[(3-hydroxyphenyl)methyl]phenyl]propanoate
CID 59684927
ethyl 3-[3-(3-ethoxy-3-oxopropyl)phenyl]propanoate
CID 69039070
ethyl 2-(2-bromo-6-methylphenyl)acetate
CID 134615175

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-ethoxy-3-oxopropyl)-6-methylphenyl]acetic acid?
The IUPAC name of 2-[2-(3-ethoxy-3-oxopropyl)-6-methylphenyl]acetic acid (CID 134614862) is 2-[2-(3-ethoxy-3-oxopropyl)-6-methylphenyl]acetic acid.
What is the SMILES notation for 2-[2-(3-ethoxy-3-oxopropyl)-6-methylphenyl]acetic acid?
The canonical SMILES for 2-[2-(3-ethoxy-3-oxopropyl)-6-methylphenyl]acetic acid is CCOC(=O)CCc1cccc(C)c1CC(=O)O.
What is the InChIKey of 2-[2-(3-ethoxy-3-oxopropyl)-6-methylphenyl]acetic acid?
The InChIKey is CRRMQCXHZMKHOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-3-18-14(17)8-7-11-6-4-5-10(2)12(11)9-13(15)16/h4-6H,3,7-9H2,1-2H3,(H,15,16).
What are the key properties of 2-[2-(3-ethoxy-3-oxopropyl)-6-methylphenyl]acetic acid?
2-[2-(3-ethoxy-3-oxopropyl)-6-methylphenyl]acetic acid has a molecular weight of 250.29 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-ethoxy-3-oxopropyl)-6-methylphenyl]acetic acid is sourced from PubChem (CID 134614862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).