cyclohexa-1,5-dien-1-yl dimethyl phosphate

C8H13O4P — CID 24976317

IUPACcyclohexa-1,5-dien-1-yl dimethyl phosphate
SMILESCOP(=O)(OC)OC1=CCCC=C1
InChIInChI=1S/C8H13O4P/c1-10-13(9,11-2)12-8-6-4-3-5-7-8/h4,6-7H,3,5H2,1-2H3
InChIKeyKGINWPHGFHKFIB-UHFFFAOYSA-N
MW204.16 g/mol
LogP2.64
Rot. Bonds4

About cyclohexa-1,5-dien-1-yl dimethyl phosphate

cyclohexa-1,5-dien-1-yl dimethyl phosphate (PubChem CID 24976317) has the molecular formula C8H13O4P and a molecular weight of 204.16 g/mol. Its IUPAC name is cyclohexa-1,5-dien-1-yl dimethyl phosphate.

Molecular Properties

Compound Namecyclohexa-1,5-dien-1-yl dimethyl phosphate
PubChem CID24976317
Molecular FormulaC8H13O4P
Molecular Weight204.16 g/mol
Exact Mass204.06
IUPAC Namecyclohexa-1,5-dien-1-yl dimethyl phosphate
SMILESCOP(=O)(OC)OC1=CCCC=C1
InChIInChI=1S/C8H13O4P/c1-10-13(9,11-2)12-8-6-4-3-5-7-8/h4,6-7H,3,5H2,1-2H3
InChIKeyKGINWPHGFHKFIB-UHFFFAOYSA-N
XLogP2.64
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.16
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Di-ethyl cyclohexadienyl phosphate
CID 102409695
Carbon monoxide;cyclohexa-1,5-dien-1-yl methyl phosphate;iron
CID 139240168
CID 178269987
CID 178269987
Cyclohexa-1,3-dien-1-yl dimethyl phosphate
CID 85577953
Dimethyl 2-methylpenta-1,3-dien-3-yl phosphate
CID 53968188
Dimethyl 4-methyldeca-3,5-dien-5-yl phosphate
CID 54082108
[(1E)-1-[(6Z)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]prop-2-enyl] dihydrogen phosphate
CID 89028733
Cyclohexa-2,4-dien-1-yl diethyl phosphate
CID 141362252
(4-Ethylcyclohexa-1,5-dien-1-yl) methyl hydrogen phosphate
CID 144097853
Dodeca-2,4,6,10-tetraenyl dihydrogen phosphate
CID 154057448
2-Phosphorosooxycyclohexa-1,3-diene
CID 154549394
Cyclopenta-1,4-dien-1-yl ethyl hydrogen phosphate
CID 161410659

Frequently Asked Questions

What is the IUPAC name of cyclohexa-1,5-dien-1-yl dimethyl phosphate?
The IUPAC name of cyclohexa-1,5-dien-1-yl dimethyl phosphate (CID 24976317) is cyclohexa-1,5-dien-1-yl dimethyl phosphate.
What is the SMILES notation for cyclohexa-1,5-dien-1-yl dimethyl phosphate?
The canonical SMILES for cyclohexa-1,5-dien-1-yl dimethyl phosphate is COP(=O)(OC)OC1=CCCC=C1.
What is the InChIKey of cyclohexa-1,5-dien-1-yl dimethyl phosphate?
The InChIKey is KGINWPHGFHKFIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13O4P/c1-10-13(9,11-2)12-8-6-4-3-5-7-8/h4,6-7H,3,5H2,1-2H3.
What are the key properties of cyclohexa-1,5-dien-1-yl dimethyl phosphate?
cyclohexa-1,5-dien-1-yl dimethyl phosphate has a molecular weight of 204.16 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-1,5-dien-1-yl dimethyl phosphate is sourced from PubChem (CID 24976317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).