[1-(3-decoxyphenyl)-2-phosphonodecan-2-yl]phosphonic acid

C26H48O7P2 — CID 25023884

IUPAC[1-(3-decoxyphenyl)-2-phosphonodecan-2-yl]phosphonic acid
SMILESCCCCCCCCCCOc1cccc(CC(CCCCCCCC)(P(=O)(O)O)P(=O)(O)O)c1
InChIInChI=1S/C26H48O7P2/c1-3-5-7-9-11-12-14-16-21-33-25-19-17-18-24(22-25)23-26(34(27,28)29,35(30,31)32)20-15-13-10-8-6-4-2/h17-19,22H,3-16,20-21,23H2,1-2H3,(H2,27,28,29)(H2,30,31,32)
InChIKeyUVZZYYZMDZFLTM-UHFFFAOYSA-N
MW534.61 g/mol
LogP7.55
Rot. Bonds21

About [1-(3-decoxyphenyl)-2-phosphonodecan-2-yl]phosphonic acid

[1-(3-decoxyphenyl)-2-phosphonodecan-2-yl]phosphonic acid (PubChem CID 25023884) has the molecular formula C26H48O7P2 and a molecular weight of 534.61 g/mol. Its IUPAC name is [1-(3-decoxyphenyl)-2-phosphonodecan-2-yl]phosphonic acid.

Molecular Properties

Compound Name[1-(3-decoxyphenyl)-2-phosphonodecan-2-yl]phosphonic acid
PubChem CID25023884
Molecular FormulaC26H48O7P2
Molecular Weight534.61 g/mol
Exact Mass534.29
IUPAC Name[1-(3-decoxyphenyl)-2-phosphonodecan-2-yl]phosphonic acid
SMILESCCCCCCCCCCOc1cccc(CC(CCCCCCCC)(P(=O)(O)O)P(=O)(O)O)c1
InChIInChI=1S/C26H48O7P2/c1-3-5-7-9-11-12-14-16-21-33-25-19-17-18-24(22-25)23-26(34(27,28)29,35(30,31)32)20-15-13-10-8-6-4-2/h17-19,22H,3-16,20-21,23H2,1-2H3,(H2,27,28,29)(H2,30,31,32)
InChIKeyUVZZYYZMDZFLTM-UHFFFAOYSA-N
XLogP7.55
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.61
LogP ≤ 57.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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 [1-(3-decoxyphenyl)-2-phosphonodecan-2-yl]phosphonic acid?
The IUPAC name of [1-(3-decoxyphenyl)-2-phosphonodecan-2-yl]phosphonic acid (CID 25023884) is [1-(3-decoxyphenyl)-2-phosphonodecan-2-yl]phosphonic acid.
What is the SMILES notation for [1-(3-decoxyphenyl)-2-phosphonodecan-2-yl]phosphonic acid?
The canonical SMILES for [1-(3-decoxyphenyl)-2-phosphonodecan-2-yl]phosphonic acid is CCCCCCCCCCOc1cccc(CC(CCCCCCCC)(P(=O)(O)O)P(=O)(O)O)c1.
What is the InChIKey of [1-(3-decoxyphenyl)-2-phosphonodecan-2-yl]phosphonic acid?
The InChIKey is UVZZYYZMDZFLTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48O7P2/c1-3-5-7-9-11-12-14-16-21-33-25-19-17-18-24(22-25)23-26(34(27,28)29,35(30,31)32)20-15-13-10-8-6-4-2/h17-19,22H,3-16,20-21,23H2,1-2H3,(H2,27,28,29)(H2,30,31,32).
What are the key properties of [1-(3-decoxyphenyl)-2-phosphonodecan-2-yl]phosphonic acid?
[1-(3-decoxyphenyl)-2-phosphonodecan-2-yl]phosphonic acid has a molecular weight of 534.61 g/mol, XLogP of 7.55, 21 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-decoxyphenyl)-2-phosphonodecan-2-yl]phosphonic acid is sourced from PubChem (CID 25023884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).