(4-methyl-3-oxopent-4-enoxy) dihydrogen phosphate

C6H11O6P — CID 21421224

IUPAC(4-methyl-3-oxopent-4-enoxy) dihydrogen phosphate
SMILESC=C(C)C(=O)CCOOP(=O)(O)O
InChIInChI=1S/C6H11O6P/c1-5(2)6(7)3-4-11-12-13(8,9)10/h1,3-4H2,2H3,(H2,8,9,10)
InChIKeyDKOCNBYIIMRQOU-UHFFFAOYSA-N
MW210.12 g/mol
LogP0.56
Rot. Bonds6

About (4-methyl-3-oxopent-4-enoxy) dihydrogen phosphate

(4-methyl-3-oxopent-4-enoxy) dihydrogen phosphate (PubChem CID 21421224) has the molecular formula C6H11O6P and a molecular weight of 210.12 g/mol. Its IUPAC name is (4-methyl-3-oxopent-4-enoxy) dihydrogen phosphate.

Molecular Properties

Compound Name(4-methyl-3-oxopent-4-enoxy) dihydrogen phosphate
PubChem CID21421224
Molecular FormulaC6H11O6P
Molecular Weight210.12 g/mol
Exact Mass210.03
IUPAC Name(4-methyl-3-oxopent-4-enoxy) dihydrogen phosphate
SMILESC=C(C)C(=O)CCOOP(=O)(O)O
InChIInChI=1S/C6H11O6P/c1-5(2)6(7)3-4-11-12-13(8,9)10/h1,3-4H2,2H3,(H2,8,9,10)
InChIKeyDKOCNBYIIMRQOU-UHFFFAOYSA-N
XLogP0.56
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.12
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (4-methyl-3-oxopent-4-enoxy) dihydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-methyl-3-oxopent-4-enoxy) dihydrogen phosphate?
The IUPAC name of (4-methyl-3-oxopent-4-enoxy) dihydrogen phosphate (CID 21421224) is (4-methyl-3-oxopent-4-enoxy) dihydrogen phosphate.
What is the SMILES notation for (4-methyl-3-oxopent-4-enoxy) dihydrogen phosphate?
The canonical SMILES for (4-methyl-3-oxopent-4-enoxy) dihydrogen phosphate is C=C(C)C(=O)CCOOP(=O)(O)O.
What is the InChIKey of (4-methyl-3-oxopent-4-enoxy) dihydrogen phosphate?
The InChIKey is DKOCNBYIIMRQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11O6P/c1-5(2)6(7)3-4-11-12-13(8,9)10/h1,3-4H2,2H3,(H2,8,9,10).
What are the key properties of (4-methyl-3-oxopent-4-enoxy) dihydrogen phosphate?
(4-methyl-3-oxopent-4-enoxy) dihydrogen phosphate has a molecular weight of 210.12 g/mol, XLogP of 0.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-3-oxopent-4-enoxy) dihydrogen phosphate is sourced from PubChem (CID 21421224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).