5-hydroxy-3,5-dimethylfuran-2-one;phosphoric acid

C6H11O7P — CID 157068817

IUPAC5-hydroxy-3,5-dimethylfuran-2-one;phosphoric acid
SMILESCC1=CC(C)(O)OC1=O.O=P(O)(O)O
InChIInChI=1S/C6H8O3.H3O4P/c1-4-3-6(2,8)9-5(4)7;1-5(2,3)4/h3,8H,1-2H3;(H3,1,2,3,4)
InChIKeyACENQBJDUGOZMS-UHFFFAOYSA-N
MW226.12 g/mol
LogP-0.73
Rot. Bonds

About 5-hydroxy-3,5-dimethylfuran-2-one;phosphoric acid

5-hydroxy-3,5-dimethylfuran-2-one;phosphoric acid (PubChem CID 157068817) has the molecular formula C6H11O7P and a molecular weight of 226.12 g/mol. Its IUPAC name is 5-hydroxy-3,5-dimethylfuran-2-one;phosphoric acid.

Molecular Properties

Compound Name5-hydroxy-3,5-dimethylfuran-2-one;phosphoric acid
PubChem CID157068817
Molecular FormulaC6H11O7P
Molecular Weight226.12 g/mol
Exact Mass226.02
IUPAC Name5-hydroxy-3,5-dimethylfuran-2-one;phosphoric acid
SMILESCC1=CC(C)(O)OC1=O.O=P(O)(O)O
InChIInChI=1S/C6H8O3.H3O4P/c1-4-3-6(2,8)9-5(4)7;1-5(2,3)4/h3,8H,1-2H3;(H3,1,2,3,4)
InChIKeyACENQBJDUGOZMS-UHFFFAOYSA-N
XLogP-0.73
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.12
LogP ≤ 5-0.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,5-dimethyl-5-(2-oxopropyl)furan-2-one
CID 12997058
3,6,6,10-tetramethyl-1-oxaspiro[4.5]deca-3,9-dien-2-one
CID 591522
5-hexyl-3,5-dimethylfuran-2-one
CID 11106283
(5S)-3-[(Z)-hex-1-enyl]-5-hydroxy-5-methylfuran-2-one
CID 162928954
4-hydroxy-2,4-dimethylnaphthalen-1-one
CID 12724464
1,2,3,4-tetramethylcyclohexa-2,5-diene-1,4-diol
CID 12561654
5-ethylidene-3,6,6-trimethylpyran-2-one
CID 162968355
5-hydroxy-3-methoxy-5-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 12695569
3-[(6Z,9Z,12Z)-docosa-6,9,12-trienyl]-5-hydroxy-5-methylfuran-2-one
CID 23425573
phosphoric acid;tris(1,2,3-trimethylbenzene)
CID 175926272
6-hydroxy-2,6-dimethylcyclohexa-2,4-dien-1-one
CID 15264449
(3,6-dimethoxy-1,4-dimethylcyclohexa-2,4-dien-1-yl)phosphonic acid
CID 151266368

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-3,5-dimethylfuran-2-one;phosphoric acid?
The IUPAC name of 5-hydroxy-3,5-dimethylfuran-2-one;phosphoric acid (CID 157068817) is 5-hydroxy-3,5-dimethylfuran-2-one;phosphoric acid.
What is the SMILES notation for 5-hydroxy-3,5-dimethylfuran-2-one;phosphoric acid?
The canonical SMILES for 5-hydroxy-3,5-dimethylfuran-2-one;phosphoric acid is CC1=CC(C)(O)OC1=O.O=P(O)(O)O.
What is the InChIKey of 5-hydroxy-3,5-dimethylfuran-2-one;phosphoric acid?
The InChIKey is ACENQBJDUGOZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O3.H3O4P/c1-4-3-6(2,8)9-5(4)7;1-5(2,3)4/h3,8H,1-2H3;(H3,1,2,3,4).
What are the key properties of 5-hydroxy-3,5-dimethylfuran-2-one;phosphoric acid?
5-hydroxy-3,5-dimethylfuran-2-one;phosphoric acid has a molecular weight of 226.12 g/mol, XLogP of -0.73, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-3,5-dimethylfuran-2-one;phosphoric acid is sourced from PubChem (CID 157068817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).