cyclohexa-1,5-dien-1-yl methyl hydrogen phosphate

C7H11O4P — CID 139240169

IUPACcyclohexa-1,5-dien-1-yl methyl hydrogen phosphate
SMILESCOP(=O)(O)OC1=CCCC=C1
InChIInChI=1S/C7H11O4P/c1-10-12(8,9)11-7-5-3-2-4-6-7/h3,5-6H,2,4H2,1H3,(H,8,9)
InChIKeyAPZGOMDUJNMNKA-UHFFFAOYSA-N
MW190.14 g/mol
LogP1.98
Rot. Bonds3

About cyclohexa-1,5-dien-1-yl methyl hydrogen phosphate

cyclohexa-1,5-dien-1-yl methyl hydrogen phosphate (PubChem CID 139240169) has the molecular formula C7H11O4P and a molecular weight of 190.14 g/mol. Its IUPAC name is cyclohexa-1,5-dien-1-yl methyl hydrogen phosphate.

Molecular Properties

Compound Namecyclohexa-1,5-dien-1-yl methyl hydrogen phosphate
PubChem CID139240169
Molecular FormulaC7H11O4P
Molecular Weight190.14 g/mol
Exact Mass190.04
IUPAC Namecyclohexa-1,5-dien-1-yl methyl hydrogen phosphate
SMILESCOP(=O)(O)OC1=CCCC=C1
InChIInChI=1S/C7H11O4P/c1-10-12(8,9)11-7-5-3-2-4-6-7/h3,5-6H,2,4H2,1H3,(H,8,9)
InChIKeyAPZGOMDUJNMNKA-UHFFFAOYSA-N
XLogP1.98
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.14
LogP ≤ 51.98
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

Carbon monoxide;cyclohexa-1,5-dien-1-yl methyl phosphate;iron
CID 139240168
1,5-Cyclohexadien-1-yl dimethyl phosphate
CID 24976317
Cyclohexa-1,3-dien-1-yl dimethyl phosphate
CID 85577953
[(1E)-1-[(6Z)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]prop-2-enyl] dihydrogen phosphate
CID 89028733
Cyclohexa-1,3-dien-1-yl dihydrogen phosphate
CID 89182221
Hexa-3,5-dien-2-yl dihydrogen phosphate
CID 91408705
Cyclohexa-2,4-dien-1-yl dihydrogen phosphate
CID 91417250
Hepta-3,5-dien-2-yl dihydrogen phosphate
CID 123655665
(4-Ethylcyclohexa-1,5-dien-1-yl) methyl hydrogen phosphate
CID 144097853
Cyclohexa-1,3-dien-1-yl phosphono hydrogen phosphate
CID 151971584
Dodeca-2,4,6,10-tetraenyl dihydrogen phosphate
CID 154057448
2-Phosphorosooxycyclohexa-1,3-diene
CID 154549394

Frequently Asked Questions

What is the IUPAC name of cyclohexa-1,5-dien-1-yl methyl hydrogen phosphate?
The IUPAC name of cyclohexa-1,5-dien-1-yl methyl hydrogen phosphate (CID 139240169) is cyclohexa-1,5-dien-1-yl methyl hydrogen phosphate.
What is the SMILES notation for cyclohexa-1,5-dien-1-yl methyl hydrogen phosphate?
The canonical SMILES for cyclohexa-1,5-dien-1-yl methyl hydrogen phosphate is COP(=O)(O)OC1=CCCC=C1.
What is the InChIKey of cyclohexa-1,5-dien-1-yl methyl hydrogen phosphate?
The InChIKey is APZGOMDUJNMNKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11O4P/c1-10-12(8,9)11-7-5-3-2-4-6-7/h3,5-6H,2,4H2,1H3,(H,8,9).
What are the key properties of cyclohexa-1,5-dien-1-yl methyl hydrogen phosphate?
cyclohexa-1,5-dien-1-yl methyl hydrogen phosphate has a molecular weight of 190.14 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-1,5-dien-1-yl methyl hydrogen phosphate is sourced from PubChem (CID 139240169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).