ethoxy-[1-[ethoxy(oxo)phosphaniumyl]-4-oxo-4-[[2,5,7,8-tetramethyl-2-(5-methylheptyl)-3,4-dihydrochromen-6-yl]oxy]butyl]-oxophosphanium

C29H48O7P2+2 — CID 167334951

IUPACethoxy-[1-[ethoxy(oxo)phosphaniumyl]-4-oxo-4-[[2,5,7,8-tetramethyl-2-(5-methylheptyl)-3,4-dihydrochromen-6-yl]oxy]butyl]-oxophosphanium
SMILESCCO[P+](=O)C(CCC(=O)Oc1c(C)c(C)c2c(c1C)CCC(C)(CCCCC(C)CC)O2)[P+](=O)OCC
InChIInChI=1S/C29H48O7P2/c1-9-20(4)14-12-13-18-29(8)19-17-24-23(7)27(21(5)22(6)28(24)36-29)35-25(30)15-16-26(37(31)33-10-2)38(32)34-11-3/h20,26H,9-19H2,1-8H3/q+2
InChIKeyKSXJKKLPSOXSAY-UHFFFAOYSA-N
MW570.64 g/mol
LogP8.87
Rot. Bonds16

About ethoxy-[1-[ethoxy(oxo)phosphaniumyl]-4-oxo-4-[[2,5,7,8-tetramethyl-2-(5-methylheptyl)-3,4-dihydrochromen-6-yl]oxy]butyl]-oxophosphanium

ethoxy-[1-[ethoxy(oxo)phosphaniumyl]-4-oxo-4-[[2,5,7,8-tetramethyl-2-(5-methylheptyl)-3,4-dihydrochromen-6-yl]oxy]butyl]-oxophosphanium (PubChem CID 167334951) has the molecular formula C29H48O7P2+2 and a molecular weight of 570.64 g/mol. Its IUPAC name is ethoxy-[1-[ethoxy(oxo)phosphaniumyl]-4-oxo-4-[[2,5,7,8-tetramethyl-2-(5-methylheptyl)-3,4-dihydrochromen-6-yl]oxy]butyl]-oxophosphanium.

Molecular Properties

Compound Nameethoxy-[1-[ethoxy(oxo)phosphaniumyl]-4-oxo-4-[[2,5,7,8-tetramethyl-2-(5-methylheptyl)-3,4-dihydrochromen-6-yl]oxy]butyl]-oxophosphanium
PubChem CID167334951
Molecular FormulaC29H48O7P2+2
Molecular Weight570.64 g/mol
Exact Mass570.29
IUPAC Nameethoxy-[1-[ethoxy(oxo)phosphaniumyl]-4-oxo-4-[[2,5,7,8-tetramethyl-2-(5-methylheptyl)-3,4-dihydrochromen-6-yl]oxy]butyl]-oxophosphanium
SMILESCCO[P+](=O)C(CCC(=O)Oc1c(C)c(C)c2c(c1C)CCC(C)(CCCCC(C)CC)O2)[P+](=O)OCC
InChIInChI=1S/C29H48O7P2/c1-9-20(4)14-12-13-18-29(8)19-17-24-23(7)27(21(5)22(6)28(24)36-29)35-25(30)15-16-26(37(31)33-10-2)38(32)34-11-3/h20,26H,9-19H2,1-8H3/q+2
InChIKeyKSXJKKLPSOXSAY-UHFFFAOYSA-N
XLogP8.87
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.64
LogP ≤ 58.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethoxy-[1-[ethoxy(oxo)phosphaniumyl]-4-oxo-4-[[2,5,7,8-tetramethyl-2-(5-methylheptyl)-3,4-dihydrochromen-6-yl]oxy]butyl]-oxophosphanium?
The IUPAC name of ethoxy-[1-[ethoxy(oxo)phosphaniumyl]-4-oxo-4-[[2,5,7,8-tetramethyl-2-(5-methylheptyl)-3,4-dihydrochromen-6-yl]oxy]butyl]-oxophosphanium (CID 167334951) is ethoxy-[1-[ethoxy(oxo)phosphaniumyl]-4-oxo-4-[[2,5,7,8-tetramethyl-2-(5-methylheptyl)-3,4-dihydrochromen-6-yl]oxy]butyl]-oxophosphanium.
What is the SMILES notation for ethoxy-[1-[ethoxy(oxo)phosphaniumyl]-4-oxo-4-[[2,5,7,8-tetramethyl-2-(5-methylheptyl)-3,4-dihydrochromen-6-yl]oxy]butyl]-oxophosphanium?
The canonical SMILES for ethoxy-[1-[ethoxy(oxo)phosphaniumyl]-4-oxo-4-[[2,5,7,8-tetramethyl-2-(5-methylheptyl)-3,4-dihydrochromen-6-yl]oxy]butyl]-oxophosphanium is CCO[P+](=O)C(CCC(=O)Oc1c(C)c(C)c2c(c1C)CCC(C)(CCCCC(C)CC)O2)[P+](=O)OCC.
What is the InChIKey of ethoxy-[1-[ethoxy(oxo)phosphaniumyl]-4-oxo-4-[[2,5,7,8-tetramethyl-2-(5-methylheptyl)-3,4-dihydrochromen-6-yl]oxy]butyl]-oxophosphanium?
The InChIKey is KSXJKKLPSOXSAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48O7P2/c1-9-20(4)14-12-13-18-29(8)19-17-24-23(7)27(21(5)22(6)28(24)36-29)35-25(30)15-16-26(37(31)33-10-2)38(32)34-11-3/h20,26H,9-19H2,1-8H3/q+2.
What are the key properties of ethoxy-[1-[ethoxy(oxo)phosphaniumyl]-4-oxo-4-[[2,5,7,8-tetramethyl-2-(5-methylheptyl)-3,4-dihydrochromen-6-yl]oxy]butyl]-oxophosphanium?
ethoxy-[1-[ethoxy(oxo)phosphaniumyl]-4-oxo-4-[[2,5,7,8-tetramethyl-2-(5-methylheptyl)-3,4-dihydrochromen-6-yl]oxy]butyl]-oxophosphanium has a molecular weight of 570.64 g/mol, XLogP of 8.87, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxy-[1-[ethoxy(oxo)phosphaniumyl]-4-oxo-4-[[2,5,7,8-tetramethyl-2-(5-methylheptyl)-3,4-dihydrochromen-6-yl]oxy]butyl]-oxophosphanium is sourced from PubChem (CID 167334951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).