bis(hexa-1,5-dien-3-yl) hydrogen phosphate

C12H19O4P — CID 87233492

IUPACbis(hexa-1,5-dien-3-yl) hydrogen phosphate
SMILESC=CCC(C=C)OP(=O)(O)OC(C=C)CC=C
InChIInChI=1S/C12H19O4P/c1-5-9-11(7-3)15-17(13,14)16-12(8-4)10-6-2/h5-8,11-12H,1-4,9-10H2,(H,13,14)
InChIKeyBJCQMOVIIFNKTR-UHFFFAOYSA-N
MW258.25 g/mol
LogP3.38
Rot. Bonds10

About bis(hexa-1,5-dien-3-yl) hydrogen phosphate

bis(hexa-1,5-dien-3-yl) hydrogen phosphate (PubChem CID 87233492) has the molecular formula C12H19O4P and a molecular weight of 258.25 g/mol. Its IUPAC name is bis(hexa-1,5-dien-3-yl) hydrogen phosphate.

Molecular Properties

Compound Namebis(hexa-1,5-dien-3-yl) hydrogen phosphate
PubChem CID87233492
Molecular FormulaC12H19O4P
Molecular Weight258.25 g/mol
Exact Mass258.10
IUPAC Namebis(hexa-1,5-dien-3-yl) hydrogen phosphate
SMILESC=CCC(C=C)OP(=O)(O)OC(C=C)CC=C
InChIInChI=1S/C12H19O4P/c1-5-9-11(7-3)15-17(13,14)16-12(8-4)10-6-2/h5-8,11-12H,1-4,9-10H2,(H,13,14)
InChIKeyBJCQMOVIIFNKTR-UHFFFAOYSA-N
XLogP3.38
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.25
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Bis(prop-1-en-2-yl)phosphoryloxypent-1-ene
CID 11600958
Tris(3-fluoropent-4-en-2-yl) phosphate
CID 87515169
3-Fluoropent-4-en-2-yl dihydrogen phosphate
CID 87515172
1,1-Difluorohexa-1,5-dien-3-yl dihydrogen phosphate
CID 175386377
But-3-en-2-yl diethyl phosphate
CID 12552843
[(2R)-but-3-en-2-yl] diethyl phosphate
CID 102513715
[(2S)-but-3-en-2-yl] diethyl phosphate
CID 102513716
(4S,6R)-2-but-3-enoxy-4,6-bis(ethenyl)-1,3,2lambda5-dioxaphosphinane 2-oxide
CID 53240267
(4S)-4-[(E)-hex-2-enyl]-2-hydroxy-4,7-dihydro-1,3,2lambda5-dioxaphosphepine 2-oxide
CID 101744103
But-3-en-2-yl dihydrogen phosphate
CID 20078797
Pent-4-en-2-yl dihydrogen phosphate
CID 21344880
Hydroxy pent-4-en-2-yl propyl phosphite
CID 57211553

Frequently Asked Questions

What is the IUPAC name of bis(hexa-1,5-dien-3-yl) hydrogen phosphate?
The IUPAC name of bis(hexa-1,5-dien-3-yl) hydrogen phosphate (CID 87233492) is bis(hexa-1,5-dien-3-yl) hydrogen phosphate.
What is the SMILES notation for bis(hexa-1,5-dien-3-yl) hydrogen phosphate?
The canonical SMILES for bis(hexa-1,5-dien-3-yl) hydrogen phosphate is C=CCC(C=C)OP(=O)(O)OC(C=C)CC=C.
What is the InChIKey of bis(hexa-1,5-dien-3-yl) hydrogen phosphate?
The InChIKey is BJCQMOVIIFNKTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19O4P/c1-5-9-11(7-3)15-17(13,14)16-12(8-4)10-6-2/h5-8,11-12H,1-4,9-10H2,(H,13,14).
What are the key properties of bis(hexa-1,5-dien-3-yl) hydrogen phosphate?
bis(hexa-1,5-dien-3-yl) hydrogen phosphate has a molecular weight of 258.25 g/mol, XLogP of 3.38, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(hexa-1,5-dien-3-yl) hydrogen phosphate is sourced from PubChem (CID 87233492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).