(4-but-2-enylphenyl) dihydrogen phosphate

C10H13O4P — CID 154126287

IUPAC(4-but-2-enylphenyl) dihydrogen phosphate
SMILESCC=CCc1ccc(OP(=O)(O)O)cc1
InChIInChI=1S/C10H13O4P/c1-2-3-4-9-5-7-10(8-6-9)14-15(11,12)13/h2-3,5-8H,4H2,1H3,(H2,11,12,13)
InChIKeyDYZTWZPITCRCGU-UHFFFAOYSA-N
MW228.18 g/mol
LogP2.28
Rot. Bonds4

About (4-but-2-enylphenyl) dihydrogen phosphate

(4-but-2-enylphenyl) dihydrogen phosphate (PubChem CID 154126287) has the molecular formula C10H13O4P and a molecular weight of 228.18 g/mol. Its IUPAC name is (4-but-2-enylphenyl) dihydrogen phosphate.

Molecular Properties

Compound Name(4-but-2-enylphenyl) dihydrogen phosphate
PubChem CID154126287
Molecular FormulaC10H13O4P
Molecular Weight228.18 g/mol
Exact Mass228.06
IUPAC Name(4-but-2-enylphenyl) dihydrogen phosphate
SMILESCC=CCc1ccc(OP(=O)(O)O)cc1
InChIInChI=1S/C10H13O4P/c1-2-3-4-9-5-7-10(8-6-9)14-15(11,12)13/h2-3,5-8H,4H2,1H3,(H2,11,12,13)
InChIKeyDYZTWZPITCRCGU-UHFFFAOYSA-N
XLogP2.28
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.18
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-but-2-enylphenyl) dihydrogen phosphate?
The IUPAC name of (4-but-2-enylphenyl) dihydrogen phosphate (CID 154126287) is (4-but-2-enylphenyl) dihydrogen phosphate.
What is the SMILES notation for (4-but-2-enylphenyl) dihydrogen phosphate?
The canonical SMILES for (4-but-2-enylphenyl) dihydrogen phosphate is CC=CCc1ccc(OP(=O)(O)O)cc1.
What is the InChIKey of (4-but-2-enylphenyl) dihydrogen phosphate?
The InChIKey is DYZTWZPITCRCGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13O4P/c1-2-3-4-9-5-7-10(8-6-9)14-15(11,12)13/h2-3,5-8H,4H2,1H3,(H2,11,12,13).
What are the key properties of (4-but-2-enylphenyl) dihydrogen phosphate?
(4-but-2-enylphenyl) dihydrogen phosphate has a molecular weight of 228.18 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-but-2-enylphenyl) dihydrogen phosphate is sourced from PubChem (CID 154126287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).