4-methoxycarbonylbenzoic acid

C9H8O4 — CID 15513

IUPAC4-methoxycarbonylbenzoic acid
SMILESCOC(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C9H8O4/c1-13-9(12)7-4-2-6(3-5-7)8(10)11/h2-5H,1H3,(H,10,11)
InChIKeyREIDAMBAPLIATC-UHFFFAOYSA-N
MW180.16 g/mol
LogP1.17
Rot. Bonds2

About 4-methoxycarbonylbenzoic acid

4-methoxycarbonylbenzoic acid (PubChem CID 15513) has the molecular formula C9H8O4 and a molecular weight of 180.16 g/mol. Its IUPAC name is 4-methoxycarbonylbenzoic acid.

Molecular Properties

Compound Name4-methoxycarbonylbenzoic acid
PubChem CID15513
Molecular FormulaC9H8O4
Molecular Weight180.16 g/mol
Exact Mass180.04
IUPAC Name4-methoxycarbonylbenzoic acid
SMILESCOC(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C9H8O4/c1-13-9(12)7-4-2-6(3-5-7)8(10)11/h2-5H,1H3,(H,10,11)
InChIKeyREIDAMBAPLIATC-UHFFFAOYSA-N
XLogP1.17
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.16
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methoxycarbonylbenzoic acid?
The IUPAC name of 4-methoxycarbonylbenzoic acid (CID 15513) is 4-methoxycarbonylbenzoic acid.
What is the SMILES notation for 4-methoxycarbonylbenzoic acid?
The canonical SMILES for 4-methoxycarbonylbenzoic acid is COC(=O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-methoxycarbonylbenzoic acid?
The InChIKey is REIDAMBAPLIATC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4/c1-13-9(12)7-4-2-6(3-5-7)8(10)11/h2-5H,1H3,(H,10,11).
What are the key properties of 4-methoxycarbonylbenzoic acid?
4-methoxycarbonylbenzoic acid has a molecular weight of 180.16 g/mol, XLogP of 1.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxycarbonylbenzoic acid is sourced from PubChem (CID 15513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).