4-formyloxy-3-methylbenzoic acid

C9H8O4 — CID 88552813

IUPAC4-formyloxy-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1OC=O
InChIInChI=1S/C9H8O4/c1-6-4-7(9(11)12)2-3-8(6)13-5-10/h2-5H,1H3,(H,11,12)
InChIKeyAUEUDBSBEDQJBN-UHFFFAOYSA-N
MW180.16 g/mol
LogP1.23
Rot. Bonds3

About 4-formyloxy-3-methylbenzoic acid

4-formyloxy-3-methylbenzoic acid (PubChem CID 88552813) has the molecular formula C9H8O4 and a molecular weight of 180.16 g/mol. Its IUPAC name is 4-formyloxy-3-methylbenzoic acid.

Molecular Properties

Compound Name4-formyloxy-3-methylbenzoic acid
PubChem CID88552813
Molecular FormulaC9H8O4
Molecular Weight180.16 g/mol
Exact Mass180.04
IUPAC Name4-formyloxy-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1OC=O
InChIInChI=1S/C9H8O4/c1-6-4-7(9(11)12)2-3-8(6)13-5-10/h2-5H,1H3,(H,11,12)
InChIKeyAUEUDBSBEDQJBN-UHFFFAOYSA-N
XLogP1.23
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.16
LogP ≤ 51.23
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

3-amino-4-formyloxybenzoic acid
CID 58574302
4-(2-methoxyethoxy)-3-methylbenzoic acid
CID 58551370
(4-methoxy-3-methylphenyl) 4-formyloxybenzoate
CID 145128085
4-(2-fluoroethoxy)-3-methylbenzoic acid
CID 107673859
3-formyloxy-4-phenylbenzoic acid
CID 88506410
4-(3-methoxypropoxy)-3-methylbenzoic acid
CID 62703570
3-methyl-4-phenylmethoxybenzoic acid
CID 53471145
4-(2-methoxyphenoxy)-3-methylbenzoic acid
CID 62120451
4-[3-(dimethylamino)propoxy]-3-methylbenzoic acid
CID 62702605
4-(3-hydroxy-3-methylbutoxy)-3-methylbenzoic acid
CID 107673552
4-but-3-ynoxy-3-methylbenzoic acid
CID 106794680
4-(2,3-dihydroxypropoxy)-3-methylbenzoic acid
CID 107673437

Frequently Asked Questions

What is the IUPAC name of 4-formyloxy-3-methylbenzoic acid?
The IUPAC name of 4-formyloxy-3-methylbenzoic acid (CID 88552813) is 4-formyloxy-3-methylbenzoic acid.
What is the SMILES notation for 4-formyloxy-3-methylbenzoic acid?
The canonical SMILES for 4-formyloxy-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1OC=O.
What is the InChIKey of 4-formyloxy-3-methylbenzoic acid?
The InChIKey is AUEUDBSBEDQJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4/c1-6-4-7(9(11)12)2-3-8(6)13-5-10/h2-5H,1H3,(H,11,12).
What are the key properties of 4-formyloxy-3-methylbenzoic acid?
4-formyloxy-3-methylbenzoic acid has a molecular weight of 180.16 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-formyloxy-3-methylbenzoic acid is sourced from PubChem (CID 88552813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).