10-(3-dec-9-enoxy-2-phenylphenoxy)decylphosphonic acid

C32H49O5P — CID 139934497

IUPAC10-(3-dec-9-enoxy-2-phenylphenoxy)decylphosphonic acid
SMILESC=CCCCCCCCCOc1cccc(OCCCCCCCCCCP(=O)(O)O)c1-c1ccccc1
InChIInChI=1S/C32H49O5P/c1-2-3-4-5-6-9-12-18-26-36-30-24-21-25-31(32(30)29-22-16-15-17-23-29)37-27-19-13-10-7-8-11-14-20-28-38(33,34)35/h2,15-17,21-25H,1,3-14,18-20,26-28H2,(H2,33,34,35)
InChIKeyJVGUNWQWVUDKKE-UHFFFAOYSA-N
MW544.71 g/mol
LogP9.33
Rot. Bonds23

About 10-(3-dec-9-enoxy-2-phenylphenoxy)decylphosphonic acid

10-(3-dec-9-enoxy-2-phenylphenoxy)decylphosphonic acid (PubChem CID 139934497) has the molecular formula C32H49O5P and a molecular weight of 544.71 g/mol. Its IUPAC name is 10-(3-dec-9-enoxy-2-phenylphenoxy)decylphosphonic acid.

Molecular Properties

Compound Name10-(3-dec-9-enoxy-2-phenylphenoxy)decylphosphonic acid
PubChem CID139934497
Molecular FormulaC32H49O5P
Molecular Weight544.71 g/mol
Exact Mass544.33
IUPAC Name10-(3-dec-9-enoxy-2-phenylphenoxy)decylphosphonic acid
SMILESC=CCCCCCCCCOc1cccc(OCCCCCCCCCCP(=O)(O)O)c1-c1ccccc1
InChIInChI=1S/C32H49O5P/c1-2-3-4-5-6-9-12-18-26-36-30-24-21-25-31(32(30)29-22-16-15-17-23-29)37-27-19-13-10-7-8-11-14-20-28-38(33,34)35/h2,15-17,21-25H,1,3-14,18-20,26-28H2,(H2,33,34,35)
InChIKeyJVGUNWQWVUDKKE-UHFFFAOYSA-N
XLogP9.33
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.71
LogP ≤ 59.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(3-non-8-enoxy-2-phenylphenoxy)hexylphosphonic acid
CID 139934501
1,3-bis(dec-9-enoxy)-2-phenylbenzene
CID 134837533
5-(2-phenyl-3-undec-10-enoxyphenoxy)heptane-1-sulfonic acid
CID 139944186
(2-hept-6-enoxyphenyl)methanol
CID 107007457
1-ethyl-2-hept-6-enoxybenzene
CID 107010566
2-dec-9-enoxybenzoate
CID 22354189
2-bromo-1,3-bis(hex-5-enoxy)benzene
CID 10882709
[2,6-bis(hex-5-enoxy)phenyl]boronic acid
CID 10860096
1-ethoxy-3-hexoxy-2-phenylbenzene
CID 141138385
4-[2-(2-aminoethyl)phenoxy]butylphosphonic acid
CID 177244410
10-(3-heptoxy-2-phenylphenoxy)decane-1-sulfonic acid
CID 139975263
9-(2-phenyl-3-undecoxyphenoxy)nonane-1-sulfonic acid
CID 139975240

Frequently Asked Questions

What is the IUPAC name of 10-(3-dec-9-enoxy-2-phenylphenoxy)decylphosphonic acid?
The IUPAC name of 10-(3-dec-9-enoxy-2-phenylphenoxy)decylphosphonic acid (CID 139934497) is 10-(3-dec-9-enoxy-2-phenylphenoxy)decylphosphonic acid.
What is the SMILES notation for 10-(3-dec-9-enoxy-2-phenylphenoxy)decylphosphonic acid?
The canonical SMILES for 10-(3-dec-9-enoxy-2-phenylphenoxy)decylphosphonic acid is C=CCCCCCCCCOc1cccc(OCCCCCCCCCCP(=O)(O)O)c1-c1ccccc1.
What is the InChIKey of 10-(3-dec-9-enoxy-2-phenylphenoxy)decylphosphonic acid?
The InChIKey is JVGUNWQWVUDKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H49O5P/c1-2-3-4-5-6-9-12-18-26-36-30-24-21-25-31(32(30)29-22-16-15-17-23-29)37-27-19-13-10-7-8-11-14-20-28-38(33,34)35/h2,15-17,21-25H,1,3-14,18-20,26-28H2,(H2,33,34,35).
What are the key properties of 10-(3-dec-9-enoxy-2-phenylphenoxy)decylphosphonic acid?
10-(3-dec-9-enoxy-2-phenylphenoxy)decylphosphonic acid has a molecular weight of 544.71 g/mol, XLogP of 9.33, 23 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(3-dec-9-enoxy-2-phenylphenoxy)decylphosphonic acid is sourced from PubChem (CID 139934497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).