4-methoxy-2-(2-oxoethyl)benzoic acid

C10H10O4 — CID 75466148

IUPAC4-methoxy-2-(2-oxoethyl)benzoic acid
SMILESCOc1ccc(C(=O)O)c(CC=O)c1
InChIInChI=1S/C10H10O4/c1-14-8-2-3-9(10(12)13)7(6-8)4-5-11/h2-3,5-6H,4H2,1H3,(H,12,13)
InChIKeyDRBBFFIMELNLQS-UHFFFAOYSA-N
MW194.19 g/mol
LogP1.13
Rot. Bonds4

About 4-methoxy-2-(2-oxoethyl)benzoic acid

4-methoxy-2-(2-oxoethyl)benzoic acid (PubChem CID 75466148) has the molecular formula C10H10O4 and a molecular weight of 194.19 g/mol. Its IUPAC name is 4-methoxy-2-(2-oxoethyl)benzoic acid.

Molecular Properties

Compound Name4-methoxy-2-(2-oxoethyl)benzoic acid
PubChem CID75466148
Molecular FormulaC10H10O4
Molecular Weight194.19 g/mol
Exact Mass194.06
IUPAC Name4-methoxy-2-(2-oxoethyl)benzoic acid
SMILESCOc1ccc(C(=O)O)c(CC=O)c1
InChIInChI=1S/C10H10O4/c1-14-8-2-3-9(10(12)13)7(6-8)4-5-11/h2-3,5-6H,4H2,1H3,(H,12,13)
InChIKeyDRBBFFIMELNLQS-UHFFFAOYSA-N
XLogP1.13
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-aminoethyl)-4-methoxybenzoic acid
CID 83853053
2-(2-iodo-5-methoxyphenyl)acetaldehyde
CID 18627927
2-heptyl-4-methoxybenzoic acid
CID 174870119
2-(2-acetyl-5-ethoxyphenyl)acetaldehyde
CID 53375331
2,4-dimethoxybenzoic acid
CID 7052
2,4-dimethoxybenzoic acid
CID 67450326
2-(2-chloro-4-methoxyphenyl)acetaldehyde
CID 55274760
2-[2-(furan-3-yl)ethyl]-4-methoxybenzoic acid
CID 167607988
2-(2-chloroethyl)-4-methoxybenzoyl chloride;4-methoxy-2-methylbenzoic acid
CID 159639357
2-(3-hydroxyprop-1-enyl)-4-methoxybenzoic acid
CID 169453819
2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-4-methoxybenzoic acid
CID 114009470
4-methoxy-2-(methylamino)benzoic acid
CID 70479848

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-(2-oxoethyl)benzoic acid?
The IUPAC name of 4-methoxy-2-(2-oxoethyl)benzoic acid (CID 75466148) is 4-methoxy-2-(2-oxoethyl)benzoic acid.
What is the SMILES notation for 4-methoxy-2-(2-oxoethyl)benzoic acid?
The canonical SMILES for 4-methoxy-2-(2-oxoethyl)benzoic acid is COc1ccc(C(=O)O)c(CC=O)c1.
What is the InChIKey of 4-methoxy-2-(2-oxoethyl)benzoic acid?
The InChIKey is DRBBFFIMELNLQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O4/c1-14-8-2-3-9(10(12)13)7(6-8)4-5-11/h2-3,5-6H,4H2,1H3,(H,12,13).
What are the key properties of 4-methoxy-2-(2-oxoethyl)benzoic acid?
4-methoxy-2-(2-oxoethyl)benzoic acid has a molecular weight of 194.19 g/mol, XLogP of 1.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-(2-oxoethyl)benzoic acid is sourced from PubChem (CID 75466148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).