cyclohexa-1,3-dien-1-yl phosphono hydrogen phosphate

C6H10O7P2 — CID 151971584

IUPACcyclohexa-1,3-dien-1-yl phosphono hydrogen phosphate
SMILESO=P(O)(O)OP(=O)(O)OC1=CC=CCC1
InChIInChI=1S/C6H10O7P2/c7-14(8,9)13-15(10,11)12-6-4-2-1-3-5-6/h1-2,4H,3,5H2,(H,10,11)(H2,7,8,9)
InChIKeyUATTZHHCPJCDPF-UHFFFAOYSA-N
MW256.09 g/mol
LogP1.45
Rot. Bonds4

About cyclohexa-1,3-dien-1-yl phosphono hydrogen phosphate

cyclohexa-1,3-dien-1-yl phosphono hydrogen phosphate (PubChem CID 151971584) has the molecular formula C6H10O7P2 and a molecular weight of 256.09 g/mol. Its IUPAC name is cyclohexa-1,3-dien-1-yl phosphono hydrogen phosphate.

Molecular Properties

Compound Namecyclohexa-1,3-dien-1-yl phosphono hydrogen phosphate
PubChem CID151971584
Molecular FormulaC6H10O7P2
Molecular Weight256.09 g/mol
Exact Mass255.99
IUPAC Namecyclohexa-1,3-dien-1-yl phosphono hydrogen phosphate
SMILESO=P(O)(O)OP(=O)(O)OC1=CC=CCC1
InChIInChI=1S/C6H10O7P2/c7-14(8,9)13-15(10,11)12-6-4-2-1-3-5-6/h1-2,4H,3,5H2,(H,10,11)(H2,7,8,9)
InChIKeyUATTZHHCPJCDPF-UHFFFAOYSA-N
XLogP1.45
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.09
LogP ≤ 51.45
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 cyclohexa-1,3-dien-1-yl phosphono hydrogen phosphate?
The IUPAC name of cyclohexa-1,3-dien-1-yl phosphono hydrogen phosphate (CID 151971584) is cyclohexa-1,3-dien-1-yl phosphono hydrogen phosphate.
What is the SMILES notation for cyclohexa-1,3-dien-1-yl phosphono hydrogen phosphate?
The canonical SMILES for cyclohexa-1,3-dien-1-yl phosphono hydrogen phosphate is O=P(O)(O)OP(=O)(O)OC1=CC=CCC1.
What is the InChIKey of cyclohexa-1,3-dien-1-yl phosphono hydrogen phosphate?
The InChIKey is UATTZHHCPJCDPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O7P2/c7-14(8,9)13-15(10,11)12-6-4-2-1-3-5-6/h1-2,4H,3,5H2,(H,10,11)(H2,7,8,9).
What are the key properties of cyclohexa-1,3-dien-1-yl phosphono hydrogen phosphate?
cyclohexa-1,3-dien-1-yl phosphono hydrogen phosphate has a molecular weight of 256.09 g/mol, XLogP of 1.45, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-1,3-dien-1-yl phosphono hydrogen phosphate is sourced from PubChem (CID 151971584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).