bis[3-ethoxycarbonyl-5-(4-octylphenyl)pentoxy]-oxophosphanium

C44H70O7P+ — CID 70126892

IUPACbis[3-ethoxycarbonyl-5-(4-octylphenyl)pentoxy]-oxophosphanium
SMILESCCCCCCCCc1ccc(CCC(CCO[P+](=O)OCCC(CCc2ccc(CCCCCCCC)cc2)C(=O)OCC)C(=O)OCC)cc1
InChIInChI=1S/C44H70O7P/c1-5-9-11-13-15-17-19-37-21-25-39(26-22-37)29-31-41(43(45)48-7-3)33-35-50-52(47)51-36-34-42(44(46)49-8-4)32-30-40-27-23-38(24-28-40)20-18-16-14-12-10-6-2/h21-28,41-42H,5-20,29-36H2,1-4H3/q+1
InChIKeyIFBRUDCMRDXAOX-UHFFFAOYSA-N
MW742.01 g/mol
LogP11.89
Rot. Bonds32

About bis[3-ethoxycarbonyl-5-(4-octylphenyl)pentoxy]-oxophosphanium

bis[3-ethoxycarbonyl-5-(4-octylphenyl)pentoxy]-oxophosphanium (PubChem CID 70126892) has the molecular formula C44H70O7P+ and a molecular weight of 742.01 g/mol. Its IUPAC name is bis[3-ethoxycarbonyl-5-(4-octylphenyl)pentoxy]-oxophosphanium.

Molecular Properties

Compound Namebis[3-ethoxycarbonyl-5-(4-octylphenyl)pentoxy]-oxophosphanium
PubChem CID70126892
Molecular FormulaC44H70O7P+
Molecular Weight742.01 g/mol
Exact Mass741.49
IUPAC Namebis[3-ethoxycarbonyl-5-(4-octylphenyl)pentoxy]-oxophosphanium
SMILESCCCCCCCCc1ccc(CCC(CCO[P+](=O)OCCC(CCc2ccc(CCCCCCCC)cc2)C(=O)OCC)C(=O)OCC)cc1
InChIInChI=1S/C44H70O7P/c1-5-9-11-13-15-17-19-37-21-25-39(26-22-37)29-31-41(43(45)48-7-3)33-35-50-52(47)51-36-34-42(44(46)49-8-4)32-30-40-27-23-38(24-28-40)20-18-16-14-12-10-6-2/h21-28,41-42H,5-20,29-36H2,1-4H3/q+1
InChIKeyIFBRUDCMRDXAOX-UHFFFAOYSA-N
XLogP11.89
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds32
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.01
LogP ≤ 511.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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CID 129279311
diethyl 2-(4-hexylphenyl)propanedioate
CID 12924928
4-phenylbutyl 2-butyloctanoate
CID 129279338
3-phenylpropyl 2-heptylundecanoate
CID 129279131
ethyl 4-octylbenzoate
CID 19591720
ethyl 2-amino-3-(4-pentylphenyl)propanoate
CID 170884689
methyl 2-amino-4-(4-octylphenyl)butanoate;hydrochloride
CID 22618877
diethoxy(oxo)phosphanium;1-(diethoxyphosphorylmethyl)-4-dodecylbenzene
CID 174791343
ethyl 2-dodecyltetradecanoate
CID 125289764
ethyl 2-hexyloctanoate
CID 18373010
ethyl 2-(4-dodecylphenyl)-2-oxoacetate
CID 141306424
[3-amino-5-(4-octylphenyl)pentanoyl]-trihydroxyphosphanium
CID 91932974

Frequently Asked Questions

What is the IUPAC name of bis[3-ethoxycarbonyl-5-(4-octylphenyl)pentoxy]-oxophosphanium?
The IUPAC name of bis[3-ethoxycarbonyl-5-(4-octylphenyl)pentoxy]-oxophosphanium (CID 70126892) is bis[3-ethoxycarbonyl-5-(4-octylphenyl)pentoxy]-oxophosphanium.
What is the SMILES notation for bis[3-ethoxycarbonyl-5-(4-octylphenyl)pentoxy]-oxophosphanium?
The canonical SMILES for bis[3-ethoxycarbonyl-5-(4-octylphenyl)pentoxy]-oxophosphanium is CCCCCCCCc1ccc(CCC(CCO[P+](=O)OCCC(CCc2ccc(CCCCCCCC)cc2)C(=O)OCC)C(=O)OCC)cc1.
What is the InChIKey of bis[3-ethoxycarbonyl-5-(4-octylphenyl)pentoxy]-oxophosphanium?
The InChIKey is IFBRUDCMRDXAOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H70O7P/c1-5-9-11-13-15-17-19-37-21-25-39(26-22-37)29-31-41(43(45)48-7-3)33-35-50-52(47)51-36-34-42(44(46)49-8-4)32-30-40-27-23-38(24-28-40)20-18-16-14-12-10-6-2/h21-28,41-42H,5-20,29-36H2,1-4H3/q+1.
What are the key properties of bis[3-ethoxycarbonyl-5-(4-octylphenyl)pentoxy]-oxophosphanium?
bis[3-ethoxycarbonyl-5-(4-octylphenyl)pentoxy]-oxophosphanium has a molecular weight of 742.01 g/mol, XLogP of 11.89, 32 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-ethoxycarbonyl-5-(4-octylphenyl)pentoxy]-oxophosphanium is sourced from PubChem (CID 70126892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).