(2,4-ditert-butyl-6-methylidenecyclohexa-2,4-dien-1-yl) dihydrogen phosphate

C15H25O4P — CID 156790288

IUPAC(2,4-ditert-butyl-6-methylidenecyclohexa-2,4-dien-1-yl) dihydrogen phosphate
SMILESC=C1C=C(C(C)(C)C)C=C(C(C)(C)C)C1OP(=O)(O)O
InChIInChI=1S/C15H25O4P/c1-10-8-11(14(2,3)4)9-12(15(5,6)7)13(10)19-20(16,17)18/h8-9,13H,1H2,2-7H3,(H2,16,17,18)
InChIKeyTYQHJXSZVRDKAE-UHFFFAOYSA-N
MW300.34 g/mol
LogP3.98
Rot. Bonds2

About (2,4-ditert-butyl-6-methylidenecyclohexa-2,4-dien-1-yl) dihydrogen phosphate

(2,4-ditert-butyl-6-methylidenecyclohexa-2,4-dien-1-yl) dihydrogen phosphate (PubChem CID 156790288) has the molecular formula C15H25O4P and a molecular weight of 300.34 g/mol. Its IUPAC name is (2,4-ditert-butyl-6-methylidenecyclohexa-2,4-dien-1-yl) dihydrogen phosphate.

Molecular Properties

Compound Name(2,4-ditert-butyl-6-methylidenecyclohexa-2,4-dien-1-yl) dihydrogen phosphate
PubChem CID156790288
Molecular FormulaC15H25O4P
Molecular Weight300.34 g/mol
Exact Mass300.15
IUPAC Name(2,4-ditert-butyl-6-methylidenecyclohexa-2,4-dien-1-yl) dihydrogen phosphate
SMILESC=C1C=C(C(C)(C)C)C=C(C(C)(C)C)C1OP(=O)(O)O
InChIInChI=1S/C15H25O4P/c1-10-8-11(14(2,3)4)9-12(15(5,6)7)13(10)19-20(16,17)18/h8-9,13H,1H2,2-7H3,(H2,16,17,18)
InChIKeyTYQHJXSZVRDKAE-UHFFFAOYSA-N
XLogP3.98
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,4-ditert-butyl-6-methylidenecyclohexa-2,4-dien-1-yl) dihydrogen phosphate?
The IUPAC name of (2,4-ditert-butyl-6-methylidenecyclohexa-2,4-dien-1-yl) dihydrogen phosphate (CID 156790288) is (2,4-ditert-butyl-6-methylidenecyclohexa-2,4-dien-1-yl) dihydrogen phosphate.
What is the SMILES notation for (2,4-ditert-butyl-6-methylidenecyclohexa-2,4-dien-1-yl) dihydrogen phosphate?
The canonical SMILES for (2,4-ditert-butyl-6-methylidenecyclohexa-2,4-dien-1-yl) dihydrogen phosphate is C=C1C=C(C(C)(C)C)C=C(C(C)(C)C)C1OP(=O)(O)O.
What is the InChIKey of (2,4-ditert-butyl-6-methylidenecyclohexa-2,4-dien-1-yl) dihydrogen phosphate?
The InChIKey is TYQHJXSZVRDKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25O4P/c1-10-8-11(14(2,3)4)9-12(15(5,6)7)13(10)19-20(16,17)18/h8-9,13H,1H2,2-7H3,(H2,16,17,18).
What are the key properties of (2,4-ditert-butyl-6-methylidenecyclohexa-2,4-dien-1-yl) dihydrogen phosphate?
(2,4-ditert-butyl-6-methylidenecyclohexa-2,4-dien-1-yl) dihydrogen phosphate has a molecular weight of 300.34 g/mol, XLogP of 3.98, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-ditert-butyl-6-methylidenecyclohexa-2,4-dien-1-yl) dihydrogen phosphate is sourced from PubChem (CID 156790288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).