6-(3-non-8-enoxy-2-phenylphenoxy)hexylphosphonic acid

C27H39O5P — CID 139934501

IUPAC6-(3-non-8-enoxy-2-phenylphenoxy)hexylphosphonic acid
SMILESC=CCCCCCCCOc1cccc(OCCCCCCP(=O)(O)O)c1-c1ccccc1
InChIInChI=1S/C27H39O5P/c1-2-3-4-5-6-7-13-21-31-25-19-16-20-26(27(25)24-17-11-10-12-18-24)32-22-14-8-9-15-23-33(28,29)30/h2,10-12,16-20H,1,3-9,13-15,21-23H2,(H2,28,29,30)
InChIKeyUSTAEHRWIKDRQG-UHFFFAOYSA-N
MW474.58 g/mol
LogP7.38
Rot. Bonds18

About 6-(3-non-8-enoxy-2-phenylphenoxy)hexylphosphonic acid

6-(3-non-8-enoxy-2-phenylphenoxy)hexylphosphonic acid (PubChem CID 139934501) has the molecular formula C27H39O5P and a molecular weight of 474.58 g/mol. Its IUPAC name is 6-(3-non-8-enoxy-2-phenylphenoxy)hexylphosphonic acid.

Molecular Properties

Compound Name6-(3-non-8-enoxy-2-phenylphenoxy)hexylphosphonic acid
PubChem CID139934501
Molecular FormulaC27H39O5P
Molecular Weight474.58 g/mol
Exact Mass474.25
IUPAC Name6-(3-non-8-enoxy-2-phenylphenoxy)hexylphosphonic acid
SMILESC=CCCCCCCCOc1cccc(OCCCCCCP(=O)(O)O)c1-c1ccccc1
InChIInChI=1S/C27H39O5P/c1-2-3-4-5-6-7-13-21-31-25-19-16-20-26(27(25)24-17-11-10-12-18-24)32-22-14-8-9-15-23-33(28,29)30/h2,10-12,16-20H,1,3-9,13-15,21-23H2,(H2,28,29,30)
InChIKeyUSTAEHRWIKDRQG-UHFFFAOYSA-N
XLogP7.38
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.58
LogP ≤ 57.38
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

3,6,9,12,15,18,21,24-Octaoxahexacosan-1-ol, 26-(nonylphenoxy)-, hydrogen phosphate
CID 105316
(2-Phenylmethoxyphenyl)phosphonic acid
CID 279160
2-Methyl-1,3-bis(phenylmethoxy)benzene
CID 3620079
[3,5-Dimethoxy-4-(4''-hydroxy-3''-isopropylbenzyl)phenoxy]methylphosphonicAcid
CID 25149505
2-Dicyclohexylphosphino-2',6'-diisopropoxybiphenyl
CID 16217985
1-Isopropyl-2-[3-(3-methoxyphenoxy)propoxy]benzene
CID 2251897
1,3,5-trimethoxy-2-[(E,2S)-4-(2,4,6-trimethoxyphenyl)but-3-en-2-yl]benzene
CID 155519670
1,3-Bis(prop-2-enoxy)-5-[2-(4-prop-2-enoxyphenyl)ethyl]benzene
CID 126633237
Erycibenin F
CID 16093657
1-Ethoxy-2-prop-2-enyl-3-propoxybenzene
CID 24770223
5,7,4'-Trimethoxyflavan
CID 21813969
Propene, 3,3'-(methylenebis(o-phenoxy))bis-
CID 3054548

Frequently Asked Questions

What is the IUPAC name of 6-(3-non-8-enoxy-2-phenylphenoxy)hexylphosphonic acid?
The IUPAC name of 6-(3-non-8-enoxy-2-phenylphenoxy)hexylphosphonic acid (CID 139934501) is 6-(3-non-8-enoxy-2-phenylphenoxy)hexylphosphonic acid.
What is the SMILES notation for 6-(3-non-8-enoxy-2-phenylphenoxy)hexylphosphonic acid?
The canonical SMILES for 6-(3-non-8-enoxy-2-phenylphenoxy)hexylphosphonic acid is C=CCCCCCCCOc1cccc(OCCCCCCP(=O)(O)O)c1-c1ccccc1.
What is the InChIKey of 6-(3-non-8-enoxy-2-phenylphenoxy)hexylphosphonic acid?
The InChIKey is USTAEHRWIKDRQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39O5P/c1-2-3-4-5-6-7-13-21-31-25-19-16-20-26(27(25)24-17-11-10-12-18-24)32-22-14-8-9-15-23-33(28,29)30/h2,10-12,16-20H,1,3-9,13-15,21-23H2,(H2,28,29,30).
What are the key properties of 6-(3-non-8-enoxy-2-phenylphenoxy)hexylphosphonic acid?
6-(3-non-8-enoxy-2-phenylphenoxy)hexylphosphonic acid has a molecular weight of 474.58 g/mol, XLogP of 7.38, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-non-8-enoxy-2-phenylphenoxy)hexylphosphonic acid is sourced from PubChem (CID 139934501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).