disodium;2,6-ditert-butyl-4-(3-phosphonatopropyl)phenol

C17H27Na2O4P — CID 172808493

IUPACdisodium;2,6-ditert-butyl-4-(3-phosphonatopropyl)phenol
SMILESCC(C)(C)c1cc(CCCP(=O)([O-])[O-])cc(C(C)(C)C)c1O.[Na+].[Na+]
InChIInChI=1S/C17H29O4P.2Na/c1-16(2,3)13-10-12(8-7-9-22(19,20)21)11-14(15(13)18)17(4,5)6;;/h10-11,18H,7-9H2,1-6H3,(H2,19,20,21);;/q;2*+1/p-2
InChIKeyRVOMGFIWGHLVHP-UHFFFAOYSA-L
MW372.35 g/mol
LogP-3.16
Rot. Bonds4

About disodium;2,6-ditert-butyl-4-(3-phosphonatopropyl)phenol

disodium;2,6-ditert-butyl-4-(3-phosphonatopropyl)phenol (PubChem CID 172808493) has the molecular formula C17H27Na2O4P and a molecular weight of 372.35 g/mol. Its IUPAC name is disodium;2,6-ditert-butyl-4-(3-phosphonatopropyl)phenol.

Molecular Properties

Compound Namedisodium;2,6-ditert-butyl-4-(3-phosphonatopropyl)phenol
PubChem CID172808493
Molecular FormulaC17H27Na2O4P
Molecular Weight372.35 g/mol
Exact Mass372.14
IUPAC Namedisodium;2,6-ditert-butyl-4-(3-phosphonatopropyl)phenol
SMILESCC(C)(C)c1cc(CCCP(=O)([O-])[O-])cc(C(C)(C)C)c1O.[Na+].[Na+]
InChIInChI=1S/C17H29O4P.2Na/c1-16(2,3)13-10-12(8-7-9-22(19,20)21)11-14(15(13)18)17(4,5)6;;/h10-11,18H,7-9H2,1-6H3,(H2,19,20,21);;/q;2*+1/p-2
InChIKeyRVOMGFIWGHLVHP-UHFFFAOYSA-L
XLogP-3.16
TPSA83.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.35
LogP ≤ 5-3.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

copper;bis(2,6-ditert-butyl-4-(phosphonatomethyl)phenol)
CID 157482776
distrontium bis(2,6-ditert-butyl-4-(phosphonatomethyl)phenol)
CID 161172896
4-(4-aminobutyl)-2,6-ditert-butylphenol
CID 10516679
4-butyl-2,6-ditert-butylphenol
CID 158079570
3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 3810668
4-(3,5-ditert-butyl-4-hydroxyphenyl)butanehydrazide
CID 139839199
3-(3,5-ditert-butyl-4-hydroxyphenyl)propanal;hydrazine
CID 158878074
[3-[4-(3,5-ditert-butyl-4-hydroxyphenyl)butanoyloxy]-2,2-bis[4-(3,5-ditert-butyl-4-hydroxyphenyl)butanoyloxymethyl]propyl] 4-(3,5-ditert-butyl-4-hydroxyphenyl)butanoate
CID 19968743
2,6-ditert-butyl-4-pent-4-enylphenol
CID 22463031
bis((3,5-ditert-butyl-4-hydroxyphenyl)methyl-methoxyphosphinate);nickel(2+)
CID 15752109
2-tert-butyl-4-[9-(3-tert-butyl-4-hydroxy-5-methylphenyl)nonyl]-6-methylphenol
CID 19003409
trisodium;2,4-ditert-butyl-6-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]phenol;phosphate
CID 159744208

Frequently Asked Questions

What is the IUPAC name of disodium;2,6-ditert-butyl-4-(3-phosphonatopropyl)phenol?
The IUPAC name of disodium;2,6-ditert-butyl-4-(3-phosphonatopropyl)phenol (CID 172808493) is disodium;2,6-ditert-butyl-4-(3-phosphonatopropyl)phenol.
What is the SMILES notation for disodium;2,6-ditert-butyl-4-(3-phosphonatopropyl)phenol?
The canonical SMILES for disodium;2,6-ditert-butyl-4-(3-phosphonatopropyl)phenol is CC(C)(C)c1cc(CCCP(=O)([O-])[O-])cc(C(C)(C)C)c1O.[Na+].[Na+].
What is the InChIKey of disodium;2,6-ditert-butyl-4-(3-phosphonatopropyl)phenol?
The InChIKey is RVOMGFIWGHLVHP-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H29O4P.2Na/c1-16(2,3)13-10-12(8-7-9-22(19,20)21)11-14(15(13)18)17(4,5)6;;/h10-11,18H,7-9H2,1-6H3,(H2,19,20,21);;/q;2*+1/p-2.
What are the key properties of disodium;2,6-ditert-butyl-4-(3-phosphonatopropyl)phenol?
disodium;2,6-ditert-butyl-4-(3-phosphonatopropyl)phenol has a molecular weight of 372.35 g/mol, XLogP of -3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2,6-ditert-butyl-4-(3-phosphonatopropyl)phenol is sourced from PubChem (CID 172808493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).