2-cyclohex-2-en-1-ylethyl phosphono hydrogen phosphate

C8H16O7P2 — CID 101437589

IUPAC2-cyclohex-2-en-1-ylethyl phosphono hydrogen phosphate
SMILESO=P(O)(O)OP(=O)(O)OCCC1C=CCCC1
InChIInChI=1S/C8H16O7P2/c9-16(10,11)15-17(12,13)14-7-6-8-4-2-1-3-5-8/h2,4,8H,1,3,5-7H2,(H,12,13)(H2,9,10,11)
InChIKeyPJGLMUNCQWCYOK-UHFFFAOYSA-N
MW286.16 g/mol
LogP1.96
Rot. Bonds6

About 2-cyclohex-2-en-1-ylethyl phosphono hydrogen phosphate

2-cyclohex-2-en-1-ylethyl phosphono hydrogen phosphate (PubChem CID 101437589) has the molecular formula C8H16O7P2 and a molecular weight of 286.16 g/mol. Its IUPAC name is 2-cyclohex-2-en-1-ylethyl phosphono hydrogen phosphate.

Molecular Properties

Compound Name2-cyclohex-2-en-1-ylethyl phosphono hydrogen phosphate
PubChem CID101437589
Molecular FormulaC8H16O7P2
Molecular Weight286.16 g/mol
Exact Mass286.04
IUPAC Name2-cyclohex-2-en-1-ylethyl phosphono hydrogen phosphate
SMILESO=P(O)(O)OP(=O)(O)OCCC1C=CCCC1
InChIInChI=1S/C8H16O7P2/c9-16(10,11)15-17(12,13)14-7-6-8-4-2-1-3-5-8/h2,4,8H,1,3,5-7H2,(H,12,13)(H2,9,10,11)
InChIKeyPJGLMUNCQWCYOK-UHFFFAOYSA-N
XLogP1.96
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.16
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Dolichol phosphate
CID 5280322
Dolichyl diphosphate
CID 24892721
[(3S)-3,7-dimethyloct-6-enyl] phosphono hydrogen phosphate
CID 137642186
6,7-Dihydrogeranyl pyrophosphate
CID 483412
Dolichol-pp
CID 155804591
[[(3S)-3,7-dimethyloct-6-enoxy]-hydroxyphosphoryl]methylphosphonic acid
CID 137635073
[(3S)-3,7-dimethyloct-6-enyl] dihydrogen phosphate
CID 137652277
(3s,6e)-3,7,11-Trimethyldodeca-6,10-Dien-1-Yl Trihydrogen Diphosphate
CID 137348141
phosphono [(3~{S},6~{E},10~{E})-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl] hydrogen phosphate
CID 154815520
phosphono [(3~{R},6~{E},10~{E})-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl] hydrogen phosphate
CID 154815521
[(E)-3,8-dimethyldec-7-enyl] phosphono hydrogen phosphate
CID 5462166
3,7-Dimethyloct-6-enyl dihydrogen phosphate
CID 10105516

Frequently Asked Questions

What is the IUPAC name of 2-cyclohex-2-en-1-ylethyl phosphono hydrogen phosphate?
The IUPAC name of 2-cyclohex-2-en-1-ylethyl phosphono hydrogen phosphate (CID 101437589) is 2-cyclohex-2-en-1-ylethyl phosphono hydrogen phosphate.
What is the SMILES notation for 2-cyclohex-2-en-1-ylethyl phosphono hydrogen phosphate?
The canonical SMILES for 2-cyclohex-2-en-1-ylethyl phosphono hydrogen phosphate is O=P(O)(O)OP(=O)(O)OCCC1C=CCCC1.
What is the InChIKey of 2-cyclohex-2-en-1-ylethyl phosphono hydrogen phosphate?
The InChIKey is PJGLMUNCQWCYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O7P2/c9-16(10,11)15-17(12,13)14-7-6-8-4-2-1-3-5-8/h2,4,8H,1,3,5-7H2,(H,12,13)(H2,9,10,11).
What are the key properties of 2-cyclohex-2-en-1-ylethyl phosphono hydrogen phosphate?
2-cyclohex-2-en-1-ylethyl phosphono hydrogen phosphate has a molecular weight of 286.16 g/mol, XLogP of 1.96, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohex-2-en-1-ylethyl phosphono hydrogen phosphate is sourced from PubChem (CID 101437589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).