4-(hydroxymethoxy)phthalic acid

C9H8O6 — CID 59987177

IUPAC4-(hydroxymethoxy)phthalic acid
SMILESO=C(O)c1ccc(OCO)cc1C(=O)O
InChIInChI=1S/C9H8O6/c10-4-15-5-1-2-6(8(11)12)7(3-5)9(13)14/h1-3,10H,4H2,(H,11,12)(H,13,14)
InChIKeyODKGZGVXPHGRIE-UHFFFAOYSA-N
MW212.16 g/mol
LogP0.41
Rot. Bonds4

About 4-(hydroxymethoxy)phthalic acid

4-(hydroxymethoxy)phthalic acid (PubChem CID 59987177) has the molecular formula C9H8O6 and a molecular weight of 212.16 g/mol. Its IUPAC name is 4-(hydroxymethoxy)phthalic acid.

Molecular Properties

Compound Name4-(hydroxymethoxy)phthalic acid
PubChem CID59987177
Molecular FormulaC9H8O6
Molecular Weight212.16 g/mol
Exact Mass212.03
IUPAC Name4-(hydroxymethoxy)phthalic acid
SMILESO=C(O)c1ccc(OCO)cc1C(=O)O
InChIInChI=1S/C9H8O6/c10-4-15-5-1-2-6(8(11)12)7(3-5)9(13)14/h1-3,10H,4H2,(H,11,12)(H,13,14)
InChIKeyODKGZGVXPHGRIE-UHFFFAOYSA-N
XLogP0.41
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.16
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-(3-oxopropoxy)phthalic acid
CID 57222594
4-(2-fluoro-4-hydroxybutoxy)phthalic acid
CID 174207072
ethane;4-phenylmethoxyphthalic acid
CID 90802135
4-[[4-(4-carboxyphenoxy)phenyl]methoxy]phthalic acid
CID 141018936
4-boronooxyphthalic acid
CID 142763487
4-[(3,4-dicarboxyphenoxy)methoxymethoxycarbonyl]phthalic acid
CID 59700461
4-(methylaminooxy)phthalic acid
CID 174708715
4-(trifluoromethylsulfonyloxy)phthalic acid
CID 87855598
4-cyanatophthalic acid
CID 139964459
2-amino-4-(2-hydroxyethoxy)benzoic acid
CID 104501008
4-[3-(4-carboxy-3-hydroxyphenoxy)propoxy]-2-hydroxybenzoic acid
CID 71341364
2-chloro-5-(4-hydroxybutoxy)benzoic acid
CID 106500457

Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethoxy)phthalic acid?
The IUPAC name of 4-(hydroxymethoxy)phthalic acid (CID 59987177) is 4-(hydroxymethoxy)phthalic acid.
What is the SMILES notation for 4-(hydroxymethoxy)phthalic acid?
The canonical SMILES for 4-(hydroxymethoxy)phthalic acid is O=C(O)c1ccc(OCO)cc1C(=O)O.
What is the InChIKey of 4-(hydroxymethoxy)phthalic acid?
The InChIKey is ODKGZGVXPHGRIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O6/c10-4-15-5-1-2-6(8(11)12)7(3-5)9(13)14/h1-3,10H,4H2,(H,11,12)(H,13,14).
What are the key properties of 4-(hydroxymethoxy)phthalic acid?
4-(hydroxymethoxy)phthalic acid has a molecular weight of 212.16 g/mol, XLogP of 0.41, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethoxy)phthalic acid is sourced from PubChem (CID 59987177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).