[(3E)-hexa-3,5-dienyl] methyl phosphate

C7H12O4P- — CID 20726644

IUPAC[(3E)-hexa-3,5-dienyl] methyl phosphate
SMILESC=C/C=C/CCOP(=O)([O-])OC
InChIInChI=1S/C7H13O4P/c1-3-4-5-6-7-11-12(8,9)10-2/h3-5H,1,6-7H2,2H3,(H,8,9)/p-1/b5-4+
InChIKeyYGWYJUWRDQXPBU-SNAWJCMRSA-M
MW191.14 g/mol
LogP1.25
Rot. Bonds6

About [(3E)-hexa-3,5-dienyl] methyl phosphate

[(3E)-hexa-3,5-dienyl] methyl phosphate (PubChem CID 20726644) has the molecular formula C7H12O4P- and a molecular weight of 191.14 g/mol. Its IUPAC name is [(3E)-hexa-3,5-dienyl] methyl phosphate.

Molecular Properties

Compound Name[(3E)-hexa-3,5-dienyl] methyl phosphate
PubChem CID20726644
Molecular FormulaC7H12O4P-
Molecular Weight191.14 g/mol
Exact Mass191.05
IUPAC Name[(3E)-hexa-3,5-dienyl] methyl phosphate
SMILESC=C/C=C/CCOP(=O)([O-])OC
InChIInChI=1S/C7H13O4P/c1-3-4-5-6-7-11-12(8,9)10-2/h3-5H,1,6-7H2,2H3,(H,8,9)/p-1/b5-4+
InChIKeyYGWYJUWRDQXPBU-SNAWJCMRSA-M
XLogP1.25
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.14
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

diethyl [(1E,3Z)-hexa-1,3-dienyl] phosphate
CID 155635557
diethyl [(1E,3E)-4-methylhexa-1,3-dienyl] phosphate
CID 135056884
Phosphoric acid diethyl ester hexa-3,5-dienyl ester
CID 156025269
CID 178269987
CID 178269987
(3E)-6-dimethylphosphoryloxyhexa-1,3-diene
CID 20726635
[(3E)-hexa-3,5-dienyl] methyl hydrogen phosphate
CID 20726645
[(3E)-hexa-3,5-dienoxy]-methylphosphinate
CID 20726646
2,4-Dimethylpenta-1,3-dienyl dihydrogen phosphate
CID 56998690
bis[(Z)-hex-3-enyl] hydrogen phosphate
CID 59642181
Bis(hex-3-enyl) hydrogen phosphate
CID 72345871
[[(Z)-hex-3-enoxy]-hydroxyphosphoryl]methylphosphonic acid
CID 88456819
1-Diethoxyphosphorylcyclopenta-1,3-diene
CID 89073470

Frequently Asked Questions

What is the IUPAC name of [(3E)-hexa-3,5-dienyl] methyl phosphate?
The IUPAC name of [(3E)-hexa-3,5-dienyl] methyl phosphate (CID 20726644) is [(3E)-hexa-3,5-dienyl] methyl phosphate.
What is the SMILES notation for [(3E)-hexa-3,5-dienyl] methyl phosphate?
The canonical SMILES for [(3E)-hexa-3,5-dienyl] methyl phosphate is C=C/C=C/CCOP(=O)([O-])OC.
What is the InChIKey of [(3E)-hexa-3,5-dienyl] methyl phosphate?
The InChIKey is YGWYJUWRDQXPBU-SNAWJCMRSA-M. The full InChI is InChI=1S/C7H13O4P/c1-3-4-5-6-7-11-12(8,9)10-2/h3-5H,1,6-7H2,2H3,(H,8,9)/p-1/b5-4+.
What are the key properties of [(3E)-hexa-3,5-dienyl] methyl phosphate?
[(3E)-hexa-3,5-dienyl] methyl phosphate has a molecular weight of 191.14 g/mol, XLogP of 1.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E)-hexa-3,5-dienyl] methyl phosphate is sourced from PubChem (CID 20726644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).