(2,4-ditert-butyl-6-ethylidenecyclohexa-2,4-dien-1-yl) (2,4-ditert-butylphenyl) hydrogen phosphate

C30H47O4P — CID 140989155

IUPAC(2,4-ditert-butyl-6-ethylidenecyclohexa-2,4-dien-1-yl) (2,4-ditert-butylphenyl) hydrogen phosphate
SMILESCC=C1C=C(C(C)(C)C)C=C(C(C)(C)C)C1OP(=O)(O)Oc1ccc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C30H47O4P/c1-14-20-17-22(28(5,6)7)19-24(30(11,12)13)26(20)34-35(31,32)33-25-16-15-21(27(2,3)4)18-23(25)29(8,9)10/h14-19,26H,1-13H3,(H,31,32)
InChIKeyVKHBJUOANQLQCQ-UHFFFAOYSA-N
MW502.68 g/mol
LogP9.05
Rot. Bonds4

About (2,4-ditert-butyl-6-ethylidenecyclohexa-2,4-dien-1-yl) (2,4-ditert-butylphenyl) hydrogen phosphate

(2,4-ditert-butyl-6-ethylidenecyclohexa-2,4-dien-1-yl) (2,4-ditert-butylphenyl) hydrogen phosphate (PubChem CID 140989155) has the molecular formula C30H47O4P and a molecular weight of 502.68 g/mol. Its IUPAC name is (2,4-ditert-butyl-6-ethylidenecyclohexa-2,4-dien-1-yl) (2,4-ditert-butylphenyl) hydrogen phosphate.

Molecular Properties

Compound Name(2,4-ditert-butyl-6-ethylidenecyclohexa-2,4-dien-1-yl) (2,4-ditert-butylphenyl) hydrogen phosphate
PubChem CID140989155
Molecular FormulaC30H47O4P
Molecular Weight502.68 g/mol
Exact Mass502.32
IUPAC Name(2,4-ditert-butyl-6-ethylidenecyclohexa-2,4-dien-1-yl) (2,4-ditert-butylphenyl) hydrogen phosphate
SMILESCC=C1C=C(C(C)(C)C)C=C(C(C)(C)C)C1OP(=O)(O)Oc1ccc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C30H47O4P/c1-14-20-17-22(28(5,6)7)19-24(30(11,12)13)26(20)34-35(31,32)33-25-16-15-21(27(2,3)4)18-23(25)29(8,9)10/h14-19,26H,1-13H3,(H,31,32)
InChIKeyVKHBJUOANQLQCQ-UHFFFAOYSA-N
XLogP9.05
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.68
LogP ≤ 59.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2,4-ditert-butylphenyl) (2,4-ditert-butyl-6-sulfanylphenyl) hydrogen phosphate
CID 140989157
[2-tert-butyl-4-(2-methylbut-3-en-2-yl)phenyl] (2,4-ditert-butylphenyl) hydrogen phosphate
CID 141015068
(2,4-ditert-butylphenyl) dihydrogen phosphate;hydrate
CID 172684723
bis(2,4-ditert-butylphenyl) hydrogen phosphate;1,3-ditert-butylbenzene;2,4-ditert-butylphenol;tris(2,4-ditert-butylphenyl) phosphate
CID 159691743
(2,4-ditert-butylphenyl) dihydrogen phosphate;(2,4-ditert-butylphenyl) dihydrogen phosphite
CID 159327100
bis(2,4-ditert-butylphenyl) sulfanyl phosphate
CID 173040283
tris(2,4-ditert-butylphenoxy)-sulfanylidene-λ5-phosphane
CID 175673047
bis(2,4-ditert-butylphenyl) phenyl phosphate;(2,4-ditert-butylphenyl) diphenyl phosphate
CID 158310667
sodium [2-tert-butyl-4-(2-methylbut-3-en-2-yl)phenyl] (2,4-ditert-butylphenyl) phosphate
CID 158188636
3-[bis(2,4-ditert-butylphenoxy)phosphorylmethyl]-6-tert-butyl-2,4-dimethylphenol
CID 88793892
bis(3,5-ditert-butyl-2-hydroxyphenyl) hydrogen phosphate
CID 175526623
sodium bis(2,4-ditert-butylphenoxy) phosphate
CID 141264993

Frequently Asked Questions

What is the IUPAC name of (2,4-ditert-butyl-6-ethylidenecyclohexa-2,4-dien-1-yl) (2,4-ditert-butylphenyl) hydrogen phosphate?
The IUPAC name of (2,4-ditert-butyl-6-ethylidenecyclohexa-2,4-dien-1-yl) (2,4-ditert-butylphenyl) hydrogen phosphate (CID 140989155) is (2,4-ditert-butyl-6-ethylidenecyclohexa-2,4-dien-1-yl) (2,4-ditert-butylphenyl) hydrogen phosphate.
What is the SMILES notation for (2,4-ditert-butyl-6-ethylidenecyclohexa-2,4-dien-1-yl) (2,4-ditert-butylphenyl) hydrogen phosphate?
The canonical SMILES for (2,4-ditert-butyl-6-ethylidenecyclohexa-2,4-dien-1-yl) (2,4-ditert-butylphenyl) hydrogen phosphate is CC=C1C=C(C(C)(C)C)C=C(C(C)(C)C)C1OP(=O)(O)Oc1ccc(C(C)(C)C)cc1C(C)(C)C.
What is the InChIKey of (2,4-ditert-butyl-6-ethylidenecyclohexa-2,4-dien-1-yl) (2,4-ditert-butylphenyl) hydrogen phosphate?
The InChIKey is VKHBJUOANQLQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H47O4P/c1-14-20-17-22(28(5,6)7)19-24(30(11,12)13)26(20)34-35(31,32)33-25-16-15-21(27(2,3)4)18-23(25)29(8,9)10/h14-19,26H,1-13H3,(H,31,32).
What are the key properties of (2,4-ditert-butyl-6-ethylidenecyclohexa-2,4-dien-1-yl) (2,4-ditert-butylphenyl) hydrogen phosphate?
(2,4-ditert-butyl-6-ethylidenecyclohexa-2,4-dien-1-yl) (2,4-ditert-butylphenyl) hydrogen phosphate has a molecular weight of 502.68 g/mol, XLogP of 9.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-ditert-butyl-6-ethylidenecyclohexa-2,4-dien-1-yl) (2,4-ditert-butylphenyl) hydrogen phosphate is sourced from PubChem (CID 140989155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).