(1,4-dimethylcyclohexa-2,4-dien-1-yl) phosphono hydrogen phosphate

C8H14O7P2 — CID 156700033

IUPAC(1,4-dimethylcyclohexa-2,4-dien-1-yl) phosphono hydrogen phosphate
SMILESCC1=CCC(C)(OP(=O)(O)OP(=O)(O)O)C=C1
InChIInChI=1S/C8H14O7P2/c1-7-3-5-8(2,6-4-7)14-17(12,13)15-16(9,10)11/h3-5H,6H2,1-2H3,(H,12,13)(H2,9,10,11)
InChIKeyWWICTXSULUTZEO-UHFFFAOYSA-N
MW284.14 g/mol
LogP1.88
Rot. Bonds4

About (1,4-dimethylcyclohexa-2,4-dien-1-yl) phosphono hydrogen phosphate

(1,4-dimethylcyclohexa-2,4-dien-1-yl) phosphono hydrogen phosphate (PubChem CID 156700033) has the molecular formula C8H14O7P2 and a molecular weight of 284.14 g/mol. Its IUPAC name is (1,4-dimethylcyclohexa-2,4-dien-1-yl) phosphono hydrogen phosphate.

Molecular Properties

Compound Name(1,4-dimethylcyclohexa-2,4-dien-1-yl) phosphono hydrogen phosphate
PubChem CID156700033
Molecular FormulaC8H14O7P2
Molecular Weight284.14 g/mol
Exact Mass284.02
IUPAC Name(1,4-dimethylcyclohexa-2,4-dien-1-yl) phosphono hydrogen phosphate
SMILESCC1=CCC(C)(OP(=O)(O)OP(=O)(O)O)C=C1
InChIInChI=1S/C8H14O7P2/c1-7-3-5-8(2,6-4-7)14-17(12,13)15-16(9,10)11/h3-5H,6H2,1-2H3,(H,12,13)(H2,9,10,11)
InChIKeyWWICTXSULUTZEO-UHFFFAOYSA-N
XLogP1.88
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.14
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,4-dimethylcyclohexa-2,4-dien-1-yl) phosphono hydrogen phosphate?
The IUPAC name of (1,4-dimethylcyclohexa-2,4-dien-1-yl) phosphono hydrogen phosphate (CID 156700033) is (1,4-dimethylcyclohexa-2,4-dien-1-yl) phosphono hydrogen phosphate.
What is the SMILES notation for (1,4-dimethylcyclohexa-2,4-dien-1-yl) phosphono hydrogen phosphate?
The canonical SMILES for (1,4-dimethylcyclohexa-2,4-dien-1-yl) phosphono hydrogen phosphate is CC1=CCC(C)(OP(=O)(O)OP(=O)(O)O)C=C1.
What is the InChIKey of (1,4-dimethylcyclohexa-2,4-dien-1-yl) phosphono hydrogen phosphate?
The InChIKey is WWICTXSULUTZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O7P2/c1-7-3-5-8(2,6-4-7)14-17(12,13)15-16(9,10)11/h3-5H,6H2,1-2H3,(H,12,13)(H2,9,10,11).
What are the key properties of (1,4-dimethylcyclohexa-2,4-dien-1-yl) phosphono hydrogen phosphate?
(1,4-dimethylcyclohexa-2,4-dien-1-yl) phosphono hydrogen phosphate has a molecular weight of 284.14 g/mol, XLogP of 1.88, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,4-dimethylcyclohexa-2,4-dien-1-yl) phosphono hydrogen phosphate is sourced from PubChem (CID 156700033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).