(3,5-ditert-butyl-4-hydroxyphenyl)methoxy-(1-hydroxypropoxy)-oxophosphanium

C18H30O5P+ — CID 172857990

IUPAC(3,5-ditert-butyl-4-hydroxyphenyl)methoxy-(1-hydroxypropoxy)-oxophosphanium
SMILESCCC(O)O[P+](=O)OCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C18H29O5P/c1-8-15(19)23-24(21)22-11-12-9-13(17(2,3)4)16(20)14(10-12)18(5,6)7/h9-10,15,19H,8,11H2,1-7H3/p+1
InChIKeyYSMVQTCHNJJEEW-UHFFFAOYSA-O
MW357.41 g/mol
LogP4.91
Rot. Bonds6

About (3,5-ditert-butyl-4-hydroxyphenyl)methoxy-(1-hydroxypropoxy)-oxophosphanium

(3,5-ditert-butyl-4-hydroxyphenyl)methoxy-(1-hydroxypropoxy)-oxophosphanium (PubChem CID 172857990) has the molecular formula C18H30O5P+ and a molecular weight of 357.41 g/mol. Its IUPAC name is (3,5-ditert-butyl-4-hydroxyphenyl)methoxy-(1-hydroxypropoxy)-oxophosphanium.

Molecular Properties

Compound Name(3,5-ditert-butyl-4-hydroxyphenyl)methoxy-(1-hydroxypropoxy)-oxophosphanium
PubChem CID172857990
Molecular FormulaC18H30O5P+
Molecular Weight357.41 g/mol
Exact Mass357.18
IUPAC Name(3,5-ditert-butyl-4-hydroxyphenyl)methoxy-(1-hydroxypropoxy)-oxophosphanium
SMILESCCC(O)O[P+](=O)OCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C18H29O5P/c1-8-15(19)23-24(21)22-11-12-9-13(17(2,3)4)16(20)14(10-12)18(5,6)7/h9-10,15,19H,8,11H2,1-7H3/p+1
InChIKeyYSMVQTCHNJJEEW-UHFFFAOYSA-O
XLogP4.91
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(3,5-ditert-butyl-4-hydroxyphenyl)methoxy-ethoxy-oxophosphanium;nickel
CID 158653418
(3,5-ditert-butyl-4-hydroxyphenyl)methoxy-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phosphinic acid
CID 149251641
bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl] propanedioate
CID 54266161
2,6-ditert-butyl-4-(3-hydroxypentyl)phenol
CID 21395972
2,6-ditert-butyl-4-(trimethylsilyloxymethyl)phenol
CID 18406218
(3,5-ditert-butyl-4-hydroxyphenyl)methyl dihydrogen phosphite;phosphorous acid
CID 159405265
(3,5-ditert-butyl-4-hydroxyphenyl)methyl dihydrogen phosphate;ethanolate;nickel
CID 158833007
O-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl] ethanethioate
CID 87143193
bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)pentan-3-yloxy]-oxophosphanium
CID 87112308
butyl (3,5-ditert-butyl-4-hydroxyphenyl)methyl carbonate
CID 87837338
(3,5-ditert-butyl-4-hydroxyphenyl)methyl 3-oxobutanoate
CID 154392115
bis(2,6-ditert-butylbenzene-1,4-diol);ethane-1,2-diol
CID 172795780

Frequently Asked Questions

What is the IUPAC name of (3,5-ditert-butyl-4-hydroxyphenyl)methoxy-(1-hydroxypropoxy)-oxophosphanium?
The IUPAC name of (3,5-ditert-butyl-4-hydroxyphenyl)methoxy-(1-hydroxypropoxy)-oxophosphanium (CID 172857990) is (3,5-ditert-butyl-4-hydroxyphenyl)methoxy-(1-hydroxypropoxy)-oxophosphanium.
What is the SMILES notation for (3,5-ditert-butyl-4-hydroxyphenyl)methoxy-(1-hydroxypropoxy)-oxophosphanium?
The canonical SMILES for (3,5-ditert-butyl-4-hydroxyphenyl)methoxy-(1-hydroxypropoxy)-oxophosphanium is CCC(O)O[P+](=O)OCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of (3,5-ditert-butyl-4-hydroxyphenyl)methoxy-(1-hydroxypropoxy)-oxophosphanium?
The InChIKey is YSMVQTCHNJJEEW-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H29O5P/c1-8-15(19)23-24(21)22-11-12-9-13(17(2,3)4)16(20)14(10-12)18(5,6)7/h9-10,15,19H,8,11H2,1-7H3/p+1.
What are the key properties of (3,5-ditert-butyl-4-hydroxyphenyl)methoxy-(1-hydroxypropoxy)-oxophosphanium?
(3,5-ditert-butyl-4-hydroxyphenyl)methoxy-(1-hydroxypropoxy)-oxophosphanium has a molecular weight of 357.41 g/mol, XLogP of 4.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-ditert-butyl-4-hydroxyphenyl)methoxy-(1-hydroxypropoxy)-oxophosphanium is sourced from PubChem (CID 172857990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).