[2-(3-decoxyphenyl)-1-hydroxy-1-phosphonoethyl]phosphonic acid

C18H32O8P2 — CID 25023868

IUPAC[2-(3-decoxyphenyl)-1-hydroxy-1-phosphonoethyl]phosphonic acid
SMILESCCCCCCCCCCOc1cccc(CC(O)(P(=O)(O)O)P(=O)(O)O)c1
InChIInChI=1S/C18H32O8P2/c1-2-3-4-5-6-7-8-9-13-26-17-12-10-11-16(14-17)15-18(19,27(20,21)22)28(23,24)25/h10-12,14,19H,2-9,13,15H2,1H3,(H2,20,21,22)(H2,23,24,25)
InChIKeyMHLLAPRPDYGFFU-UHFFFAOYSA-N
MW438.39 g/mol
LogP3.75
Rot. Bonds14

About [2-(3-decoxyphenyl)-1-hydroxy-1-phosphonoethyl]phosphonic acid

[2-(3-decoxyphenyl)-1-hydroxy-1-phosphonoethyl]phosphonic acid (PubChem CID 25023868) has the molecular formula C18H32O8P2 and a molecular weight of 438.39 g/mol. Its IUPAC name is [2-(3-decoxyphenyl)-1-hydroxy-1-phosphonoethyl]phosphonic acid.

Molecular Properties

Compound Name[2-(3-decoxyphenyl)-1-hydroxy-1-phosphonoethyl]phosphonic acid
PubChem CID25023868
Molecular FormulaC18H32O8P2
Molecular Weight438.39 g/mol
Exact Mass438.16
IUPAC Name[2-(3-decoxyphenyl)-1-hydroxy-1-phosphonoethyl]phosphonic acid
SMILESCCCCCCCCCCOc1cccc(CC(O)(P(=O)(O)O)P(=O)(O)O)c1
InChIInChI=1S/C18H32O8P2/c1-2-3-4-5-6-7-8-9-13-26-17-12-10-11-16(14-17)15-18(19,27(20,21)22)28(23,24)25/h10-12,14,19H,2-9,13,15H2,1H3,(H2,20,21,22)(H2,23,24,25)
InChIKeyMHLLAPRPDYGFFU-UHFFFAOYSA-N
XLogP3.75
TPSA144.52 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.39
LogP ≤ 53.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(3-decoxyphenyl)-1-hydroxy-1-phosphonoethyl]phosphonic acid?
The IUPAC name of [2-(3-decoxyphenyl)-1-hydroxy-1-phosphonoethyl]phosphonic acid (CID 25023868) is [2-(3-decoxyphenyl)-1-hydroxy-1-phosphonoethyl]phosphonic acid.
What is the SMILES notation for [2-(3-decoxyphenyl)-1-hydroxy-1-phosphonoethyl]phosphonic acid?
The canonical SMILES for [2-(3-decoxyphenyl)-1-hydroxy-1-phosphonoethyl]phosphonic acid is CCCCCCCCCCOc1cccc(CC(O)(P(=O)(O)O)P(=O)(O)O)c1.
What is the InChIKey of [2-(3-decoxyphenyl)-1-hydroxy-1-phosphonoethyl]phosphonic acid?
The InChIKey is MHLLAPRPDYGFFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O8P2/c1-2-3-4-5-6-7-8-9-13-26-17-12-10-11-16(14-17)15-18(19,27(20,21)22)28(23,24)25/h10-12,14,19H,2-9,13,15H2,1H3,(H2,20,21,22)(H2,23,24,25).
What are the key properties of [2-(3-decoxyphenyl)-1-hydroxy-1-phosphonoethyl]phosphonic acid?
[2-(3-decoxyphenyl)-1-hydroxy-1-phosphonoethyl]phosphonic acid has a molecular weight of 438.39 g/mol, XLogP of 3.75, 14 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-decoxyphenyl)-1-hydroxy-1-phosphonoethyl]phosphonic acid is sourced from PubChem (CID 25023868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).