bis[(5-ethoxycarbonyl-4-methylhept-4-en-3-yl)oxy]-oxophosphanium

C22H38O7P+ — CID 57104047

IUPACbis[(5-ethoxycarbonyl-4-methylhept-4-en-3-yl)oxy]-oxophosphanium
SMILESCCOC(=O)C(CC)=C(C)C(CC)O[P+](=O)OC(CC)C(C)=C(CC)C(=O)OCC
InChIInChI=1S/C22H38O7P/c1-9-17(21(23)26-13-5)15(7)19(11-3)28-30(25)29-20(12-4)16(8)18(10-2)22(24)27-14-6/h19-20H,9-14H2,1-8H3/q+1
InChIKeyRNAAVXYODAVSIT-UHFFFAOYSA-N
MW445.51 g/mol
LogP5.81
Rot. Bonds14

About bis[(5-ethoxycarbonyl-4-methylhept-4-en-3-yl)oxy]-oxophosphanium

bis[(5-ethoxycarbonyl-4-methylhept-4-en-3-yl)oxy]-oxophosphanium (PubChem CID 57104047) has the molecular formula C22H38O7P+ and a molecular weight of 445.51 g/mol. Its IUPAC name is bis[(5-ethoxycarbonyl-4-methylhept-4-en-3-yl)oxy]-oxophosphanium.

Molecular Properties

Compound Namebis[(5-ethoxycarbonyl-4-methylhept-4-en-3-yl)oxy]-oxophosphanium
PubChem CID57104047
Molecular FormulaC22H38O7P+
Molecular Weight445.51 g/mol
Exact Mass445.23
IUPAC Namebis[(5-ethoxycarbonyl-4-methylhept-4-en-3-yl)oxy]-oxophosphanium
SMILESCCOC(=O)C(CC)=C(C)C(CC)O[P+](=O)OC(CC)C(C)=C(CC)C(=O)OCC
InChIInChI=1S/C22H38O7P/c1-9-17(21(23)26-13-5)15(7)19(11-3)28-30(25)29-20(12-4)16(8)18(10-2)22(24)27-14-6/h19-20H,9-14H2,1-8H3/q+1
InChIKeyRNAAVXYODAVSIT-UHFFFAOYSA-N
XLogP5.81
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.51
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[(5-ethoxycarbonyl-4-methylhept-4-en-3-yl)oxy]-oxophosphanium?
The IUPAC name of bis[(5-ethoxycarbonyl-4-methylhept-4-en-3-yl)oxy]-oxophosphanium (CID 57104047) is bis[(5-ethoxycarbonyl-4-methylhept-4-en-3-yl)oxy]-oxophosphanium.
What is the SMILES notation for bis[(5-ethoxycarbonyl-4-methylhept-4-en-3-yl)oxy]-oxophosphanium?
The canonical SMILES for bis[(5-ethoxycarbonyl-4-methylhept-4-en-3-yl)oxy]-oxophosphanium is CCOC(=O)C(CC)=C(C)C(CC)O[P+](=O)OC(CC)C(C)=C(CC)C(=O)OCC.
What is the InChIKey of bis[(5-ethoxycarbonyl-4-methylhept-4-en-3-yl)oxy]-oxophosphanium?
The InChIKey is RNAAVXYODAVSIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O7P/c1-9-17(21(23)26-13-5)15(7)19(11-3)28-30(25)29-20(12-4)16(8)18(10-2)22(24)27-14-6/h19-20H,9-14H2,1-8H3/q+1.
What are the key properties of bis[(5-ethoxycarbonyl-4-methylhept-4-en-3-yl)oxy]-oxophosphanium?
bis[(5-ethoxycarbonyl-4-methylhept-4-en-3-yl)oxy]-oxophosphanium has a molecular weight of 445.51 g/mol, XLogP of 5.81, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(5-ethoxycarbonyl-4-methylhept-4-en-3-yl)oxy]-oxophosphanium is sourced from PubChem (CID 57104047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).