[4-(2-hydroxy-2-methyl-3-oxopent-4-enyl)phenyl] dihydrogen phosphate

C12H15O6P — CID 174408974

IUPAC[4-(2-hydroxy-2-methyl-3-oxopent-4-enyl)phenyl] dihydrogen phosphate
SMILESC=CC(=O)C(C)(O)Cc1ccc(OP(=O)(O)O)cc1
InChIInChI=1S/C12H15O6P/c1-3-11(13)12(2,14)8-9-4-6-10(7-5-9)18-19(15,16)17/h3-7,14H,1,8H2,2H3,(H2,15,16,17)
InChIKeyQXYRUDURVVBXOR-UHFFFAOYSA-N
MW286.22 g/mol
LogP1.21
Rot. Bonds6

About [4-(2-hydroxy-2-methyl-3-oxopent-4-enyl)phenyl] dihydrogen phosphate

[4-(2-hydroxy-2-methyl-3-oxopent-4-enyl)phenyl] dihydrogen phosphate (PubChem CID 174408974) has the molecular formula C12H15O6P and a molecular weight of 286.22 g/mol. Its IUPAC name is [4-(2-hydroxy-2-methyl-3-oxopent-4-enyl)phenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[4-(2-hydroxy-2-methyl-3-oxopent-4-enyl)phenyl] dihydrogen phosphate
PubChem CID174408974
Molecular FormulaC12H15O6P
Molecular Weight286.22 g/mol
Exact Mass286.06
IUPAC Name[4-(2-hydroxy-2-methyl-3-oxopent-4-enyl)phenyl] dihydrogen phosphate
SMILESC=CC(=O)C(C)(O)Cc1ccc(OP(=O)(O)O)cc1
InChIInChI=1S/C12H15O6P/c1-3-11(13)12(2,14)8-9-4-6-10(7-5-9)18-19(15,16)17/h3-7,14H,1,8H2,2H3,(H2,15,16,17)
InChIKeyQXYRUDURVVBXOR-UHFFFAOYSA-N
XLogP1.21
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.22
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-5-[4-(2-hydroxyethyl)phenyl]-4-methylpent-1-en-3-one
CID 174967352
(4-but-2-enylphenyl) dihydrogen phosphate
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3-hydroxy-4-(4-methoxyphenyl)-3-methylbutan-2-one
CID 67840542
[4-[(Z)-4-(4-phosphonooxyphenyl)hex-3-en-3-yl]phenyl] dihydrogen phosphate
CID 3034369
[4-(2-acetamidoethyl)phenyl] dihydrogen phosphate
CID 56630055
[4-(3-amino-2-methyl-3-oxopropyl)phenyl] dihydrogen phosphate
CID 58672481
(4-tridecylphenyl) dihydrogen phosphate
CID 151425347
[1,5-bis(4-methoxyphenyl)-2,4-dimethyl-3-oxo-4-prop-2-enoyloxypentan-2-yl] prop-2-enoate
CID 141253649
1-(4-methoxyphenyl)-2,3-dimethylbut-3-en-2-ol
CID 79189896
2-[(4-methoxyphenyl)methyl]-2-methylbut-3-enoic acid
CID 102639505
2-amino-3-(4-phosphonooxyphenyl)propanoic acid;phosphane
CID 174881323
ethenyl-(2-methyl-1-phenylpropan-2-yl)oxyphosphinic acid
CID 172803061

Frequently Asked Questions

What is the IUPAC name of [4-(2-hydroxy-2-methyl-3-oxopent-4-enyl)phenyl] dihydrogen phosphate?
The IUPAC name of [4-(2-hydroxy-2-methyl-3-oxopent-4-enyl)phenyl] dihydrogen phosphate (CID 174408974) is [4-(2-hydroxy-2-methyl-3-oxopent-4-enyl)phenyl] dihydrogen phosphate.
What is the SMILES notation for [4-(2-hydroxy-2-methyl-3-oxopent-4-enyl)phenyl] dihydrogen phosphate?
The canonical SMILES for [4-(2-hydroxy-2-methyl-3-oxopent-4-enyl)phenyl] dihydrogen phosphate is C=CC(=O)C(C)(O)Cc1ccc(OP(=O)(O)O)cc1.
What is the InChIKey of [4-(2-hydroxy-2-methyl-3-oxopent-4-enyl)phenyl] dihydrogen phosphate?
The InChIKey is QXYRUDURVVBXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15O6P/c1-3-11(13)12(2,14)8-9-4-6-10(7-5-9)18-19(15,16)17/h3-7,14H,1,8H2,2H3,(H2,15,16,17).
What are the key properties of [4-(2-hydroxy-2-methyl-3-oxopent-4-enyl)phenyl] dihydrogen phosphate?
[4-(2-hydroxy-2-methyl-3-oxopent-4-enyl)phenyl] dihydrogen phosphate has a molecular weight of 286.22 g/mol, XLogP of 1.21, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-hydroxy-2-methyl-3-oxopent-4-enyl)phenyl] dihydrogen phosphate is sourced from PubChem (CID 174408974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).