(3-methyl-2-oxohept-5-ynyl) dihydrogen phosphate

C8H13O5P — CID 141427058

IUPAC(3-methyl-2-oxohept-5-ynyl) dihydrogen phosphate
SMILESCC#CCC(C)C(=O)COP(=O)(O)O
InChIInChI=1S/C8H13O5P/c1-3-4-5-7(2)8(9)6-13-14(10,11)12/h7H,5-6H2,1-2H3,(H2,10,11,12)
InChIKeyWIFFCBJHUZVOAG-UHFFFAOYSA-N
MW220.16 g/mol
LogP0.71
Rot. Bonds5

About (3-methyl-2-oxohept-5-ynyl) dihydrogen phosphate

(3-methyl-2-oxohept-5-ynyl) dihydrogen phosphate (PubChem CID 141427058) has the molecular formula C8H13O5P and a molecular weight of 220.16 g/mol. Its IUPAC name is (3-methyl-2-oxohept-5-ynyl) dihydrogen phosphate.

Molecular Properties

Compound Name(3-methyl-2-oxohept-5-ynyl) dihydrogen phosphate
PubChem CID141427058
Molecular FormulaC8H13O5P
Molecular Weight220.16 g/mol
Exact Mass220.05
IUPAC Name(3-methyl-2-oxohept-5-ynyl) dihydrogen phosphate
SMILESCC#CCC(C)C(=O)COP(=O)(O)O
InChIInChI=1S/C8H13O5P/c1-3-4-5-7(2)8(9)6-13-14(10,11)12/h7H,5-6H2,1-2H3,(H2,10,11,12)
InChIKeyWIFFCBJHUZVOAG-UHFFFAOYSA-N
XLogP0.71
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.16
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-dimethoxyphosphoryl-3-methylhept-5-yn-2-one;(3S)-1-dimethoxyphosphoryl-3-methyloct-5-yn-2-one
CID 158187579
[(3R,4S)-3,4-dihydroxy-2-oxohexyl] dihydrogen phosphate
CID 14844446
[(3S,4R)-3,4-dihydroxy-2-oxohexyl] dihydrogen phosphate
CID 14844445
[(2S,3S)-2,3-dihydroxy-4-oxo-5-phosphonooxypentyl] dihydrogen phosphate
CID 53481986
[(3S)-3,4-dihydroxy-2-oxobutyl] dihydrogen phosphate
CID 5459897
bis(hept-5-yn-3-yl) hydrogen phosphate
CID 169041576
[(3R)-3-hydroxy-2,4-dioxobutyl] dihydrogen phosphate
CID 56927755
(2S)-2-hydroxypropanal;[(3R,4R,5S)-3,4,5-trihydroxy-2-oxohexyl] dihydrogen phosphate
CID 157152928
[(2R,3R,4S)-2,3,4-trihydroxy-5-oxo-6-phosphonooxyhexyl] dihydrogen phosphate;hydrate
CID 138611496
2-amino-3-oxo-4-phosphonooxybutanoate
CID 21145166
(3-hydroxy-2-oxooctyl) dihydrogen phosphate
CID 87401680
sodium;hydride;[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] dihydrogen phosphate
CID 173292543

Frequently Asked Questions

What is the IUPAC name of (3-methyl-2-oxohept-5-ynyl) dihydrogen phosphate?
The IUPAC name of (3-methyl-2-oxohept-5-ynyl) dihydrogen phosphate (CID 141427058) is (3-methyl-2-oxohept-5-ynyl) dihydrogen phosphate.
What is the SMILES notation for (3-methyl-2-oxohept-5-ynyl) dihydrogen phosphate?
The canonical SMILES for (3-methyl-2-oxohept-5-ynyl) dihydrogen phosphate is CC#CCC(C)C(=O)COP(=O)(O)O.
What is the InChIKey of (3-methyl-2-oxohept-5-ynyl) dihydrogen phosphate?
The InChIKey is WIFFCBJHUZVOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13O5P/c1-3-4-5-7(2)8(9)6-13-14(10,11)12/h7H,5-6H2,1-2H3,(H2,10,11,12).
What are the key properties of (3-methyl-2-oxohept-5-ynyl) dihydrogen phosphate?
(3-methyl-2-oxohept-5-ynyl) dihydrogen phosphate has a molecular weight of 220.16 g/mol, XLogP of 0.71, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-2-oxohept-5-ynyl) dihydrogen phosphate is sourced from PubChem (CID 141427058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).