(5-methyl-4-oxohex-5-en-2-yl) dihydrogen phosphate

C7H13O5P — CID 87557612

IUPAC(5-methyl-4-oxohex-5-en-2-yl) dihydrogen phosphate
SMILESC=C(C)C(=O)CC(C)OP(=O)(O)O
InChIInChI=1S/C7H13O5P/c1-5(2)7(8)4-6(3)12-13(9,10)11/h6H,1,4H2,2-3H3,(H2,9,10,11)
InChIKeyAZBUOWZOFQRIKB-UHFFFAOYSA-N
MW208.15 g/mol
LogP1.02
Rot. Bonds5

About (5-methyl-4-oxohex-5-en-2-yl) dihydrogen phosphate

(5-methyl-4-oxohex-5-en-2-yl) dihydrogen phosphate (PubChem CID 87557612) has the molecular formula C7H13O5P and a molecular weight of 208.15 g/mol. Its IUPAC name is (5-methyl-4-oxohex-5-en-2-yl) dihydrogen phosphate.

Molecular Properties

Compound Name(5-methyl-4-oxohex-5-en-2-yl) dihydrogen phosphate
PubChem CID87557612
Molecular FormulaC7H13O5P
Molecular Weight208.15 g/mol
Exact Mass208.05
IUPAC Name(5-methyl-4-oxohex-5-en-2-yl) dihydrogen phosphate
SMILESC=C(C)C(=O)CC(C)OP(=O)(O)O
InChIInChI=1S/C7H13O5P/c1-5(2)7(8)4-6(3)12-13(9,10)11/h6H,1,4H2,2-3H3,(H2,9,10,11)
InChIKeyAZBUOWZOFQRIKB-UHFFFAOYSA-N
XLogP1.02
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.15
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-[bis(2-methylprop-2-enoyl)amino]propan-2-yl dihydrogen phosphate
CID 90421590
sodium;(4-methyl-3-oxopent-4-en-2-yl) dihydrogen phosphate;prop-2-enoate
CID 175328136
[(2S)-1-bromopropan-2-yl] dihydrogen phosphate
CID 174150098
2-(2-methylprop-2-enoyloxy)propylphosphonic acid
CID 19789204
(3-chloro-2-phosphonooxypropyl) 2-methylprop-2-enoate;methane;2-phosphonooxypropyl 2-methylprop-2-enoate
CID 160861397
methyl-[1-(2-methylprop-2-enoyloxy)propan-2-yloxy]phosphinic acid
CID 88872166
5,5-difluoro-2-methylpent-1-en-3-one
CID 20610393
1-(2-methylprop-2-enoxy)ethyl dihydrogen phosphate
CID 87968410
4-chlorobutan-2-yl dihydrogen phosphate
CID 150088716
hydroxy 1-phosphonooxyethyl hydrogen phosphate;2-methylprop-2-enoic acid
CID 174767976
1-ethoxypropan-2-yl dihydrogen phosphate
CID 139431125
1-phosphonooxyethyl dihydrogen phosphate
CID 14930911

Frequently Asked Questions

What is the IUPAC name of (5-methyl-4-oxohex-5-en-2-yl) dihydrogen phosphate?
The IUPAC name of (5-methyl-4-oxohex-5-en-2-yl) dihydrogen phosphate (CID 87557612) is (5-methyl-4-oxohex-5-en-2-yl) dihydrogen phosphate.
What is the SMILES notation for (5-methyl-4-oxohex-5-en-2-yl) dihydrogen phosphate?
The canonical SMILES for (5-methyl-4-oxohex-5-en-2-yl) dihydrogen phosphate is C=C(C)C(=O)CC(C)OP(=O)(O)O.
What is the InChIKey of (5-methyl-4-oxohex-5-en-2-yl) dihydrogen phosphate?
The InChIKey is AZBUOWZOFQRIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13O5P/c1-5(2)7(8)4-6(3)12-13(9,10)11/h6H,1,4H2,2-3H3,(H2,9,10,11).
What are the key properties of (5-methyl-4-oxohex-5-en-2-yl) dihydrogen phosphate?
(5-methyl-4-oxohex-5-en-2-yl) dihydrogen phosphate has a molecular weight of 208.15 g/mol, XLogP of 1.02, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-4-oxohex-5-en-2-yl) dihydrogen phosphate is sourced from PubChem (CID 87557612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).