(3-hydroxy-2-oxooctyl) dihydrogen phosphate

C8H17O6P — CID 87401680

IUPAC(3-hydroxy-2-oxooctyl) dihydrogen phosphate
SMILESCCCCCC(O)C(=O)COP(=O)(O)O
InChIInChI=1S/C8H17O6P/c1-2-3-4-5-7(9)8(10)6-14-15(11,12)13/h7,9H,2-6H2,1H3,(H2,11,12,13)
InChIKeyKTKCCKBVNIEAFO-UHFFFAOYSA-N
MW240.19 g/mol
LogP0.61
Rot. Bonds8

About (3-hydroxy-2-oxooctyl) dihydrogen phosphate

(3-hydroxy-2-oxooctyl) dihydrogen phosphate (PubChem CID 87401680) has the molecular formula C8H17O6P and a molecular weight of 240.19 g/mol. Its IUPAC name is (3-hydroxy-2-oxooctyl) dihydrogen phosphate.

Molecular Properties

Compound Name(3-hydroxy-2-oxooctyl) dihydrogen phosphate
PubChem CID87401680
Molecular FormulaC8H17O6P
Molecular Weight240.19 g/mol
Exact Mass240.08
IUPAC Name(3-hydroxy-2-oxooctyl) dihydrogen phosphate
SMILESCCCCCC(O)C(=O)COP(=O)(O)O
InChIInChI=1S/C8H17O6P/c1-2-3-4-5-7(9)8(10)6-14-15(11,12)13/h7,9H,2-6H2,1H3,(H2,11,12,13)
InChIKeyKTKCCKBVNIEAFO-UHFFFAOYSA-N
XLogP0.61
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.19
LogP ≤ 50.61
H-Bond Donors ≤ 53
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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Related Compounds

[(3S)-3,4-dihydroxy-2-oxobutyl] dihydrogen phosphate
CID 5459897
(3R)-1,3-dihydroxyoctan-2-one
CID 46187641
[(3R,4S)-3,4-dihydroxy-2-oxohexyl] dihydrogen phosphate
CID 14844446
[(3S,4R)-3,4-dihydroxy-2-oxohexyl] dihydrogen phosphate
CID 14844445
phosphonooxymethyl 2-butyloctanoate
CID 155408275
15-hydroxyoctacosan-14-one
CID 11270216
(9R)-9-hydroxyhexadecan-8-one
CID 97045448
(9S)-9-hydroxyhexadecan-8-one
CID 97045447
(11S)-11-hydroxyicosan-10-one
CID 98053519
[3,4-dihydroxy-2-(2-hydroxytetracosanoylamino)octadecyl] dihydrogen phosphate
CID 132524079
hexyl dihydrogen phosphate;neodymium
CID 174801976
ethyl 2-hydroxyheptanoate
CID 12743783

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-2-oxooctyl) dihydrogen phosphate?
The IUPAC name of (3-hydroxy-2-oxooctyl) dihydrogen phosphate (CID 87401680) is (3-hydroxy-2-oxooctyl) dihydrogen phosphate.
What is the SMILES notation for (3-hydroxy-2-oxooctyl) dihydrogen phosphate?
The canonical SMILES for (3-hydroxy-2-oxooctyl) dihydrogen phosphate is CCCCCC(O)C(=O)COP(=O)(O)O.
What is the InChIKey of (3-hydroxy-2-oxooctyl) dihydrogen phosphate?
The InChIKey is KTKCCKBVNIEAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17O6P/c1-2-3-4-5-7(9)8(10)6-14-15(11,12)13/h7,9H,2-6H2,1H3,(H2,11,12,13).
What are the key properties of (3-hydroxy-2-oxooctyl) dihydrogen phosphate?
(3-hydroxy-2-oxooctyl) dihydrogen phosphate has a molecular weight of 240.19 g/mol, XLogP of 0.61, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-2-oxooctyl) dihydrogen phosphate is sourced from PubChem (CID 87401680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).