1,3-dioxetan-2-yl pentyl hydrogen phosphate

C7H15O6P — CID 70128464

IUPAC1,3-dioxetan-2-yl pentyl hydrogen phosphate
SMILESCCCCCOP(=O)(O)OC1OCO1
InChIInChI=1S/C7H15O6P/c1-2-3-4-5-12-14(8,9)13-7-10-6-11-7/h7H,2-6H2,1H3,(H,8,9)
InChIKeyCAAWSWLPHVPERY-UHFFFAOYSA-N
MW226.16 g/mol
LogP1.60
Rot. Bonds7

About 1,3-dioxetan-2-yl pentyl hydrogen phosphate

1,3-dioxetan-2-yl pentyl hydrogen phosphate (PubChem CID 70128464) has the molecular formula C7H15O6P and a molecular weight of 226.16 g/mol. Its IUPAC name is 1,3-dioxetan-2-yl pentyl hydrogen phosphate.

Molecular Properties

Compound Name1,3-dioxetan-2-yl pentyl hydrogen phosphate
PubChem CID70128464
Molecular FormulaC7H15O6P
Molecular Weight226.16 g/mol
Exact Mass226.06
IUPAC Name1,3-dioxetan-2-yl pentyl hydrogen phosphate
SMILESCCCCCOP(=O)(O)OC1OCO1
InChIInChI=1S/C7H15O6P/c1-2-3-4-5-12-14(8,9)13-7-10-6-11-7/h7H,2-6H2,1H3,(H,8,9)
InChIKeyCAAWSWLPHVPERY-UHFFFAOYSA-N
XLogP1.60
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.16
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

decyl dodecyl hydrogen phosphate
CID 20810618
hexyl nonyl hydrogen phosphate
CID 23169649
hexadecyl hexyl hydrogen phosphate
CID 15132676
cyclohexyl nonyl hydrogen phosphate
CID 163645473
didodecyl hydrogen phosphate;nickel
CID 87136164
decyl propyl hydrogen phosphate
CID 87587050
butyl heptyl hydrogen phosphate
CID 86151412
diundecyl hydrogen phosphate;phosphoric acid
CID 87753312
dioctyl hydrogen phosphate;zinc
CID 20743274
hentetracontyl [(2R)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
CID 155649833
disodium;didodecyl hydrogen phosphate;hydride
CID 173063019
dibutyl hydrogen phosphate
CID 158586372

Frequently Asked Questions

What is the IUPAC name of 1,3-dioxetan-2-yl pentyl hydrogen phosphate?
The IUPAC name of 1,3-dioxetan-2-yl pentyl hydrogen phosphate (CID 70128464) is 1,3-dioxetan-2-yl pentyl hydrogen phosphate.
What is the SMILES notation for 1,3-dioxetan-2-yl pentyl hydrogen phosphate?
The canonical SMILES for 1,3-dioxetan-2-yl pentyl hydrogen phosphate is CCCCCOP(=O)(O)OC1OCO1.
What is the InChIKey of 1,3-dioxetan-2-yl pentyl hydrogen phosphate?
The InChIKey is CAAWSWLPHVPERY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15O6P/c1-2-3-4-5-12-14(8,9)13-7-10-6-11-7/h7H,2-6H2,1H3,(H,8,9).
What are the key properties of 1,3-dioxetan-2-yl pentyl hydrogen phosphate?
1,3-dioxetan-2-yl pentyl hydrogen phosphate has a molecular weight of 226.16 g/mol, XLogP of 1.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxetan-2-yl pentyl hydrogen phosphate is sourced from PubChem (CID 70128464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).