butane;[2-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-4-(diethoxyphosphorylmethyl)phenyl]methoxy-hydroxy-oxophosphanium

C25H49O8P2Si+ — CID 87575124

IUPACbutane;[2-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-4-(diethoxyphosphorylmethyl)phenyl]methoxy-hydroxy-oxophosphanium
SMILESCCCC.CCOP(=O)(Cc1ccc(CO[P+](=O)O)c(OCCCO[Si](C)(C)C(C)(C)C)c1)OCC
InChIInChI=1S/C21H38O8P2Si.C4H10/c1-8-27-31(24,28-9-2)17-18-11-12-19(16-26-30(22)23)20(15-18)25-13-10-14-29-32(6,7)21(3,4)5;1-3-4-2/h11-12,15H,8-10,13-14,16-17H2,1-7H3;3-4H2,1-2H3/p+1
InChIKeyBLMVJYFWMGSCHV-UHFFFAOYSA-O
MW567.69 g/mol
LogP8.22
Rot. Bonds16

About butane;[2-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-4-(diethoxyphosphorylmethyl)phenyl]methoxy-hydroxy-oxophosphanium

butane;[2-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-4-(diethoxyphosphorylmethyl)phenyl]methoxy-hydroxy-oxophosphanium (PubChem CID 87575124) has the molecular formula C25H49O8P2Si+ and a molecular weight of 567.69 g/mol. Its IUPAC name is butane;[2-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-4-(diethoxyphosphorylmethyl)phenyl]methoxy-hydroxy-oxophosphanium.

Molecular Properties

Compound Namebutane;[2-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-4-(diethoxyphosphorylmethyl)phenyl]methoxy-hydroxy-oxophosphanium
PubChem CID87575124
Molecular FormulaC25H49O8P2Si+
Molecular Weight567.69 g/mol
Exact Mass567.27
IUPAC Namebutane;[2-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-4-(diethoxyphosphorylmethyl)phenyl]methoxy-hydroxy-oxophosphanium
SMILESCCCC.CCOP(=O)(Cc1ccc(CO[P+](=O)O)c(OCCCO[Si](C)(C)C(C)(C)C)c1)OCC
InChIInChI=1S/C21H38O8P2Si.C4H10/c1-8-27-31(24,28-9-2)17-18-11-12-19(16-26-30(22)23)20(15-18)25-13-10-14-29-32(6,7)21(3,4)5;1-3-4-2/h11-12,15H,8-10,13-14,16-17H2,1-7H3;3-4H2,1-2H3/p+1
InChIKeyBLMVJYFWMGSCHV-UHFFFAOYSA-O
XLogP8.22
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.69
LogP ≤ 58.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-[[4-(diethoxyphosphorylmethyl)phenyl]methoxy]-dimethylsilane
CID 42600508
1,5-dibutoxy-4,8-bis(diethoxyphosphorylmethyl)naphthalene
CID 101207069
[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl] diethyl phosphate
CID 59859472
[3,4,5-tris[3-[tert-butyl(dimethyl)silyl]oxypropoxy]phenyl]methanol
CID 68503107
1,4-bis(diethoxyphosphorylmethyl)-2,5-dioctadecoxybenzene
CID 102588000
tert-butyl-[(4-ethyl-3-methylphenyl)methoxy]-dimethylsilane
CID 167684834
1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6-dimethoxyphenyl]pentan-1-one
CID 46938474
ethyl 2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]butanoate
CID 67588790
diethoxy(oxo)phosphanium;1-(diethoxyphosphorylmethyl)-4-dodecylbenzene
CID 174791343
[4-butoxy-3-[tert-butyl(dimethyl)silyl]oxyphenyl]methanol
CID 176638011
[2-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]phenyl] N-tert-butyl-N-(1-hydroxypropan-2-yl)carbamate
CID 68993179
2-tert-butyl-4-(dipropoxyphosphorylmethyl)phenol
CID 170064546

Frequently Asked Questions

What is the IUPAC name of butane;[2-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-4-(diethoxyphosphorylmethyl)phenyl]methoxy-hydroxy-oxophosphanium?
The IUPAC name of butane;[2-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-4-(diethoxyphosphorylmethyl)phenyl]methoxy-hydroxy-oxophosphanium (CID 87575124) is butane;[2-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-4-(diethoxyphosphorylmethyl)phenyl]methoxy-hydroxy-oxophosphanium.
What is the SMILES notation for butane;[2-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-4-(diethoxyphosphorylmethyl)phenyl]methoxy-hydroxy-oxophosphanium?
The canonical SMILES for butane;[2-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-4-(diethoxyphosphorylmethyl)phenyl]methoxy-hydroxy-oxophosphanium is CCCC.CCOP(=O)(Cc1ccc(CO[P+](=O)O)c(OCCCO[Si](C)(C)C(C)(C)C)c1)OCC.
What is the InChIKey of butane;[2-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-4-(diethoxyphosphorylmethyl)phenyl]methoxy-hydroxy-oxophosphanium?
The InChIKey is BLMVJYFWMGSCHV-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H38O8P2Si.C4H10/c1-8-27-31(24,28-9-2)17-18-11-12-19(16-26-30(22)23)20(15-18)25-13-10-14-29-32(6,7)21(3,4)5;1-3-4-2/h11-12,15H,8-10,13-14,16-17H2,1-7H3;3-4H2,1-2H3/p+1.
What are the key properties of butane;[2-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-4-(diethoxyphosphorylmethyl)phenyl]methoxy-hydroxy-oxophosphanium?
butane;[2-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-4-(diethoxyphosphorylmethyl)phenyl]methoxy-hydroxy-oxophosphanium has a molecular weight of 567.69 g/mol, XLogP of 8.22, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butane;[2-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-4-(diethoxyphosphorylmethyl)phenyl]methoxy-hydroxy-oxophosphanium is sourced from PubChem (CID 87575124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).