methanediol;phthalic acid

C9H10O6 — CID 70525231

IUPACmethanediol;phthalic acid
SMILESO=C(O)c1ccccc1C(=O)O.OCO
InChIInChI=1S/C8H6O4.CH4O2/c9-7(10)5-3-1-2-4-6(5)8(11)12;2-1-3/h1-4H,(H,9,10)(H,11,12);2-3H,1H2
InChIKeySJKSCTYUCGWGAD-UHFFFAOYSA-N
MW214.17 g/mol
LogP0.01
Rot. Bonds2

About methanediol;phthalic acid

methanediol;phthalic acid (PubChem CID 70525231) has the molecular formula C9H10O6 and a molecular weight of 214.17 g/mol. Its IUPAC name is methanediol;phthalic acid.

Molecular Properties

Compound Namemethanediol;phthalic acid
PubChem CID70525231
Molecular FormulaC9H10O6
Molecular Weight214.17 g/mol
Exact Mass214.05
IUPAC Namemethanediol;phthalic acid
SMILESO=C(O)c1ccccc1C(=O)O.OCO
InChIInChI=1S/C8H6O4.CH4O2/c9-7(10)5-3-1-2-4-6(5)8(11)12;2-1-3/h1-4H,(H,9,10)(H,11,12);2-3H,1H2
InChIKeySJKSCTYUCGWGAD-UHFFFAOYSA-N
XLogP0.01
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.17
LogP ≤ 50.01
H-Bond Donors ≤ 54
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

hydron;phthalic acid
CID 67386665
CID 66717184
CID 66717184
phthalic acid;hydrobromide
CID 71236392
bis(oxygen(2-));phthalic acid;titanium(4+)
CID 161084506
barium(2+);hydride;phthalic acid
CID 173000011
hydride;phthalic acid;rubidium(1+)
CID 173256629
magnesium;hydride;phthalic acid
CID 173000994
benzene-1,2,4,5-tetracarboxylic acid;phthalic acid
CID 174433443
dilithium;hydride;phthalic acid
CID 173011412
azane;phthalic acid;hydrochloride
CID 175440203
formaldehyde;phthalic acid
CID 174659618
magnesium;phthalic acid;dichloride
CID 22501626

Frequently Asked Questions

What is the IUPAC name of methanediol;phthalic acid?
The IUPAC name of methanediol;phthalic acid (CID 70525231) is methanediol;phthalic acid.
What is the SMILES notation for methanediol;phthalic acid?
The canonical SMILES for methanediol;phthalic acid is O=C(O)c1ccccc1C(=O)O.OCO.
What is the InChIKey of methanediol;phthalic acid?
The InChIKey is SJKSCTYUCGWGAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O4.CH4O2/c9-7(10)5-3-1-2-4-6(5)8(11)12;2-1-3/h1-4H,(H,9,10)(H,11,12);2-3H,1H2.
What are the key properties of methanediol;phthalic acid?
methanediol;phthalic acid has a molecular weight of 214.17 g/mol, XLogP of 0.01, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methanediol;phthalic acid is sourced from PubChem (CID 70525231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).