(2,6-ditert-butyl-4-ethylphenyl) dihydrogen phosphate;phosphoric acid

C16H30O8P2 — CID 174565442

IUPAC(2,6-ditert-butyl-4-ethylphenyl) dihydrogen phosphate;phosphoric acid
SMILESCCc1cc(C(C)(C)C)c(OP(=O)(O)O)c(C(C)(C)C)c1.O=P(O)(O)O
InChIInChI=1S/C16H27O4P.H3O4P/c1-8-11-9-12(15(2,3)4)14(20-21(17,18)19)13(10-11)16(5,6)7;1-5(2,3)4/h9-10H,8H2,1-7H3,(H2,17,18,19);(H3,1,2,3,4)
InChIKeyJJYDQLFDTJWWBD-UHFFFAOYSA-N
MW412.36 g/mol
LogP3.39
Rot. Bonds3

About (2,6-ditert-butyl-4-ethylphenyl) dihydrogen phosphate;phosphoric acid

(2,6-ditert-butyl-4-ethylphenyl) dihydrogen phosphate;phosphoric acid (PubChem CID 174565442) has the molecular formula C16H30O8P2 and a molecular weight of 412.36 g/mol. Its IUPAC name is (2,6-ditert-butyl-4-ethylphenyl) dihydrogen phosphate;phosphoric acid.

Molecular Properties

Compound Name(2,6-ditert-butyl-4-ethylphenyl) dihydrogen phosphate;phosphoric acid
PubChem CID174565442
Molecular FormulaC16H30O8P2
Molecular Weight412.36 g/mol
Exact Mass412.14
IUPAC Name(2,6-ditert-butyl-4-ethylphenyl) dihydrogen phosphate;phosphoric acid
SMILESCCc1cc(C(C)(C)C)c(OP(=O)(O)O)c(C(C)(C)C)c1.O=P(O)(O)O
InChIInChI=1S/C16H27O4P.H3O4P/c1-8-11-9-12(15(2,3)4)14(20-21(17,18)19)13(10-11)16(5,6)7;1-5(2,3)4/h9-10H,8H2,1-7H3,(H2,17,18,19);(H3,1,2,3,4)
InChIKeyJJYDQLFDTJWWBD-UHFFFAOYSA-N
XLogP3.39
TPSA144.52 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.36
LogP ≤ 53.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2,4,6-tritert-butylphenyl) dihydrogen phosphate
CID 66794028
alumane;[2,4-ditert-butyl-6-[(3,5-ditert-butyl-2-phosphonooxyphenyl)methyl]phenyl] dihydrogen phosphate
CID 173022939
1,3-ditert-butyl-5-ethyl-2-methoxybenzene;ethane
CID 143616670
2-[(2,6-ditert-butyl-4-ethylphenoxy)-(2,6-ditert-butyl-4-ethylphenyl)methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphono dihydrogen phosphate
CID 175044934
bis((3,5-ditert-butyl-4-ethoxyphenyl)methylphosphonic acid);nickel
CID 87117902
sodium;[2-tert-butyl-6-[1-(3-tert-butyl-2-phosphonooxy-5-propan-2-ylphenyl)ethyl]-4-propan-2-ylphenyl] dihydrogen phosphate;hydride
CID 173132945
(4-butoxy-3,5-ditert-butylphenyl)methylphosphonic acid
CID 56619039
2-(3-tert-butyl-5-ethyl-2-methoxyphenyl)propan-2-amine
CID 117377712
[2-tert-butyl-6-[(3-tert-butyl-5-chloro-2-hydroxyphenyl)methyl]-4-chlorophenyl] dihydrogen phosphate
CID 23466418
tert-butyl (2-tert-butyl-4-ethyl-6-methylphenyl) carbonate
CID 118443288
(3,5-ditert-butyl-4-octadecoxyphenyl)methylphosphonic acid
CID 56619067
2-[(2,6-ditert-butyl-4-ethylphenoxy)methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphorous acid
CID 174710130

Frequently Asked Questions

What is the IUPAC name of (2,6-ditert-butyl-4-ethylphenyl) dihydrogen phosphate;phosphoric acid?
The IUPAC name of (2,6-ditert-butyl-4-ethylphenyl) dihydrogen phosphate;phosphoric acid (CID 174565442) is (2,6-ditert-butyl-4-ethylphenyl) dihydrogen phosphate;phosphoric acid.
What is the SMILES notation for (2,6-ditert-butyl-4-ethylphenyl) dihydrogen phosphate;phosphoric acid?
The canonical SMILES for (2,6-ditert-butyl-4-ethylphenyl) dihydrogen phosphate;phosphoric acid is CCc1cc(C(C)(C)C)c(OP(=O)(O)O)c(C(C)(C)C)c1.O=P(O)(O)O.
What is the InChIKey of (2,6-ditert-butyl-4-ethylphenyl) dihydrogen phosphate;phosphoric acid?
The InChIKey is JJYDQLFDTJWWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27O4P.H3O4P/c1-8-11-9-12(15(2,3)4)14(20-21(17,18)19)13(10-11)16(5,6)7;1-5(2,3)4/h9-10H,8H2,1-7H3,(H2,17,18,19);(H3,1,2,3,4).
What are the key properties of (2,6-ditert-butyl-4-ethylphenyl) dihydrogen phosphate;phosphoric acid?
(2,6-ditert-butyl-4-ethylphenyl) dihydrogen phosphate;phosphoric acid has a molecular weight of 412.36 g/mol, XLogP of 3.39, 3 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-ditert-butyl-4-ethylphenyl) dihydrogen phosphate;phosphoric acid is sourced from PubChem (CID 174565442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).