phosphono 5-hydroxy-2-methylidenehex-5-enoate

C7H11O6P — CID 87074619

IUPACphosphono 5-hydroxy-2-methylidenehex-5-enoate
SMILESC=C(O)CCC(=C)C(=O)OP(=O)(O)O
InChIInChI=1S/C7H11O6P/c1-5(3-4-6(2)8)7(9)13-14(10,11)12/h8H,1-4H2,(H2,10,11,12)
InChIKeySYTJKEBIXNQMKQ-UHFFFAOYSA-N
MW222.13 g/mol
LogP1.03
Rot. Bonds5

About phosphono 5-hydroxy-2-methylidenehex-5-enoate

phosphono 5-hydroxy-2-methylidenehex-5-enoate (PubChem CID 87074619) has the molecular formula C7H11O6P and a molecular weight of 222.13 g/mol. Its IUPAC name is phosphono 5-hydroxy-2-methylidenehex-5-enoate.

Molecular Properties

Compound Namephosphono 5-hydroxy-2-methylidenehex-5-enoate
PubChem CID87074619
Molecular FormulaC7H11O6P
Molecular Weight222.13 g/mol
Exact Mass222.03
IUPAC Namephosphono 5-hydroxy-2-methylidenehex-5-enoate
SMILESC=C(O)CCC(=C)C(=O)OP(=O)(O)O
InChIInChI=1S/C7H11O6P/c1-5(3-4-6(2)8)7(9)13-14(10,11)12/h8H,1-4H2,(H2,10,11,12)
InChIKeySYTJKEBIXNQMKQ-UHFFFAOYSA-N
XLogP1.03
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.13
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

5-hydroxy-2-methylidenehex-5-enoic acid
CID 87089770
sodium;hydride;phosphono 2-methylprop-2-enoate
CID 174967425
phosphono 2-hydroxyacetate
CID 22320969
barium(2+);2-phosphonooxyprop-2-enoic acid;silver
CID 54606075
1-phosphorosoethenyl dihydrogen phosphate
CID 18967239
2-methylidene-5-phosphonooxypentanoic acid
CID 22995158
methyl 2-methylidene-6-phosphonooxyhexanoate
CID 58340254
4-hydroxypent-4-enoic acid
CID 19591824
dilithium;hydride;phosphono hydrogen carbonate
CID 174596841
dicalcium;hydride;phosphono hydrogen carbonate
CID 173003816
phosphono 3-ethyl-2-methylpent-2-enoate
CID 154158605
phosphono 4-hydroxy-3-methyl-2-oxobutanoate
CID 175593130

Frequently Asked Questions

What is the IUPAC name of phosphono 5-hydroxy-2-methylidenehex-5-enoate?
The IUPAC name of phosphono 5-hydroxy-2-methylidenehex-5-enoate (CID 87074619) is phosphono 5-hydroxy-2-methylidenehex-5-enoate.
What is the SMILES notation for phosphono 5-hydroxy-2-methylidenehex-5-enoate?
The canonical SMILES for phosphono 5-hydroxy-2-methylidenehex-5-enoate is C=C(O)CCC(=C)C(=O)OP(=O)(O)O.
What is the InChIKey of phosphono 5-hydroxy-2-methylidenehex-5-enoate?
The InChIKey is SYTJKEBIXNQMKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11O6P/c1-5(3-4-6(2)8)7(9)13-14(10,11)12/h8H,1-4H2,(H2,10,11,12).
What are the key properties of phosphono 5-hydroxy-2-methylidenehex-5-enoate?
phosphono 5-hydroxy-2-methylidenehex-5-enoate has a molecular weight of 222.13 g/mol, XLogP of 1.03, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phosphono 5-hydroxy-2-methylidenehex-5-enoate is sourced from PubChem (CID 87074619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).