12-phosphonooxydodecyl dihydrogen phosphate

C12H28O8P2 — CID 3086309

IUPAC12-phosphonooxydodecyl dihydrogen phosphate
SMILESO=P(O)(O)OCCCCCCCCCCCCOP(=O)(O)O
InChIInChI=1S/C12H28O8P2/c13-21(14,15)19-11-9-7-5-3-1-2-4-6-8-10-12-20-22(16,17)18/h1-12H2,(H2,13,14,15)(H2,16,17,18)
InChIKeyMGYRDKQKDZZPJO-UHFFFAOYSA-N
MW362.30 g/mol
LogP3.11
Rot. Bonds15

About 12-phosphonooxydodecyl dihydrogen phosphate

12-phosphonooxydodecyl dihydrogen phosphate (PubChem CID 3086309) has the molecular formula C12H28O8P2 and a molecular weight of 362.30 g/mol. Its IUPAC name is 12-phosphonooxydodecyl dihydrogen phosphate.

Molecular Properties

Compound Name12-phosphonooxydodecyl dihydrogen phosphate
PubChem CID3086309
Molecular FormulaC12H28O8P2
Molecular Weight362.30 g/mol
Exact Mass362.13
IUPAC Name12-phosphonooxydodecyl dihydrogen phosphate
SMILESO=P(O)(O)OCCCCCCCCCCCCOP(=O)(O)O
InChIInChI=1S/C12H28O8P2/c13-21(14,15)19-11-9-7-5-3-1-2-4-6-8-10-12-20-22(16,17)18/h1-12H2,(H2,13,14,15)(H2,16,17,18)
InChIKeyMGYRDKQKDZZPJO-UHFFFAOYSA-N
XLogP3.11
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.30
LogP ≤ 53.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 12-phosphonooxydodecyl dihydrogen phosphate?
The IUPAC name of 12-phosphonooxydodecyl dihydrogen phosphate (CID 3086309) is 12-phosphonooxydodecyl dihydrogen phosphate.
What is the SMILES notation for 12-phosphonooxydodecyl dihydrogen phosphate?
The canonical SMILES for 12-phosphonooxydodecyl dihydrogen phosphate is O=P(O)(O)OCCCCCCCCCCCCOP(=O)(O)O.
What is the InChIKey of 12-phosphonooxydodecyl dihydrogen phosphate?
The InChIKey is MGYRDKQKDZZPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H28O8P2/c13-21(14,15)19-11-9-7-5-3-1-2-4-6-8-10-12-20-22(16,17)18/h1-12H2,(H2,13,14,15)(H2,16,17,18).
What are the key properties of 12-phosphonooxydodecyl dihydrogen phosphate?
12-phosphonooxydodecyl dihydrogen phosphate has a molecular weight of 362.30 g/mol, XLogP of 3.11, 15 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-phosphonooxydodecyl dihydrogen phosphate is sourced from PubChem (CID 3086309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).