hexa-3,5-dien-2-yl dihydrogen phosphate

C6H11O4P — CID 91408705

IUPAChexa-3,5-dien-2-yl dihydrogen phosphate
SMILESC=CC=CC(C)OP(=O)(O)O
InChIInChI=1S/C6H11O4P/c1-3-4-5-6(2)10-11(7,8)9/h3-6H,1H2,2H3,(H2,7,8,9)
InChIKeyNGFPYQLUUNBVEX-UHFFFAOYSA-N
MW178.12 g/mol
LogP1.23
Rot. Bonds4

About hexa-3,5-dien-2-yl dihydrogen phosphate

hexa-3,5-dien-2-yl dihydrogen phosphate (PubChem CID 91408705) has the molecular formula C6H11O4P and a molecular weight of 178.12 g/mol. Its IUPAC name is hexa-3,5-dien-2-yl dihydrogen phosphate.

Molecular Properties

Compound Namehexa-3,5-dien-2-yl dihydrogen phosphate
PubChem CID91408705
Molecular FormulaC6H11O4P
Molecular Weight178.12 g/mol
Exact Mass178.04
IUPAC Namehexa-3,5-dien-2-yl dihydrogen phosphate
SMILESC=CC=CC(C)OP(=O)(O)O
InChIInChI=1S/C6H11O4P/c1-3-4-5-6(2)10-11(7,8)9/h3-6H,1H2,2H3,(H2,7,8,9)
InChIKeyNGFPYQLUUNBVEX-UHFFFAOYSA-N
XLogP1.23
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.12
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5,5,5-Trifluoropent-3-en-2-yl dihydrogen phosphate
CID 175136123
diethyl [(E)-hept-3-en-2-yl] phosphate
CID 134891133
But-3-en-2-yl dihydrogen phosphate
CID 20078797
[(3E)-hexa-3,5-dienyl] methyl phosphate
CID 20726644
[(3E)-hexa-3,5-dienyl] methyl hydrogen phosphate
CID 20726645
Hydroxy-oxo-pent-2-enoxyphosphanium
CID 58814287
propyl [(2E)-5-tritiotrideca-2,5,6,7,8,9,10,11,12-nonaen-4-yl] phosphate
CID 60116074
propyl [(2E)-5-tritiodocosa-2,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21-octadecaen-4-yl] phosphate
CID 60116094
[(E)-pent-3-en-2-yl] propyl phosphate
CID 60116136
Pent-2-enyl phosphono hydrogen phosphate
CID 76546978
Hexa-2,4-dienyl dihydrogen phosphate
CID 88176486
4-Methylpent-3-en-2-yl dihydrogen phosphate
CID 88802534

Frequently Asked Questions

What is the IUPAC name of hexa-3,5-dien-2-yl dihydrogen phosphate?
The IUPAC name of hexa-3,5-dien-2-yl dihydrogen phosphate (CID 91408705) is hexa-3,5-dien-2-yl dihydrogen phosphate.
What is the SMILES notation for hexa-3,5-dien-2-yl dihydrogen phosphate?
The canonical SMILES for hexa-3,5-dien-2-yl dihydrogen phosphate is C=CC=CC(C)OP(=O)(O)O.
What is the InChIKey of hexa-3,5-dien-2-yl dihydrogen phosphate?
The InChIKey is NGFPYQLUUNBVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11O4P/c1-3-4-5-6(2)10-11(7,8)9/h3-6H,1H2,2H3,(H2,7,8,9).
What are the key properties of hexa-3,5-dien-2-yl dihydrogen phosphate?
hexa-3,5-dien-2-yl dihydrogen phosphate has a molecular weight of 178.12 g/mol, XLogP of 1.23, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexa-3,5-dien-2-yl dihydrogen phosphate is sourced from PubChem (CID 91408705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).