hexa-1,5-dien-3-yl dihydrogen phosphate

C6H11O4P — CID 87318622

IUPAChexa-1,5-dien-3-yl dihydrogen phosphate
SMILESC=CCC(C=C)OP(=O)(O)O
InChIInChI=1S/C6H11O4P/c1-3-5-6(4-2)10-11(7,8)9/h3-4,6H,1-2,5H2,(H2,7,8,9)
InChIKeyHECMBZGPZIPQNI-UHFFFAOYSA-N
MW178.12 g/mol
LogP1.23
Rot. Bonds5

About hexa-1,5-dien-3-yl dihydrogen phosphate

hexa-1,5-dien-3-yl dihydrogen phosphate (PubChem CID 87318622) has the molecular formula C6H11O4P and a molecular weight of 178.12 g/mol. Its IUPAC name is hexa-1,5-dien-3-yl dihydrogen phosphate.

Molecular Properties

Compound Namehexa-1,5-dien-3-yl dihydrogen phosphate
PubChem CID87318622
Molecular FormulaC6H11O4P
Molecular Weight178.12 g/mol
Exact Mass178.04
IUPAC Namehexa-1,5-dien-3-yl dihydrogen phosphate
SMILESC=CCC(C=C)OP(=O)(O)O
InChIInChI=1S/C6H11O4P/c1-3-5-6(4-2)10-11(7,8)9/h3-4,6H,1-2,5H2,(H2,7,8,9)
InChIKeyHECMBZGPZIPQNI-UHFFFAOYSA-N
XLogP1.23
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

But-3-enyl phosphono hydrogen phosphate
CID 15818140
But-3-en-1-yl dihydrogen phosphate
CID 21344887
3-Fluoropent-4-en-2-yl dihydrogen phosphate
CID 87515172
3-Difluorophosphoryloxyhexa-1,5-diene
CID 166519656
1,1-Difluorohepta-1,6-dien-4-yl dihydrogen phosphate
CID 175351933
1,1-Difluorohexa-1,5-dien-3-yl dihydrogen phosphate
CID 175386377
But-3-enyl methyl hydrogen phosphate
CID 17886759
Hex-5-en-3-yl [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 18458042
But-3-en-2-yl dihydrogen phosphate
CID 20078797
Pent-4-en-2-yl dihydrogen phosphate
CID 21344880
But-3-en-2-yloxy-hydroxy-oxophosphanium
CID 22756511
3-Hydroperoxypent-4-enyl dihydrogen phosphate
CID 58570165

Frequently Asked Questions

What is the IUPAC name of hexa-1,5-dien-3-yl dihydrogen phosphate?
The IUPAC name of hexa-1,5-dien-3-yl dihydrogen phosphate (CID 87318622) is hexa-1,5-dien-3-yl dihydrogen phosphate.
What is the SMILES notation for hexa-1,5-dien-3-yl dihydrogen phosphate?
The canonical SMILES for hexa-1,5-dien-3-yl dihydrogen phosphate is C=CCC(C=C)OP(=O)(O)O.
What is the InChIKey of hexa-1,5-dien-3-yl dihydrogen phosphate?
The InChIKey is HECMBZGPZIPQNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11O4P/c1-3-5-6(4-2)10-11(7,8)9/h3-4,6H,1-2,5H2,(H2,7,8,9).
What are the key properties of hexa-1,5-dien-3-yl dihydrogen phosphate?
hexa-1,5-dien-3-yl dihydrogen phosphate has a molecular weight of 178.12 g/mol, XLogP of 1.23, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexa-1,5-dien-3-yl dihydrogen phosphate is sourced from PubChem (CID 87318622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).