phosphono 3-ethyl-2-methylpent-2-enoate

C8H15O5P — CID 154158605

IUPACphosphono 3-ethyl-2-methylpent-2-enoate
SMILESCCC(CC)=C(C)C(=O)OP(=O)(O)O
InChIInChI=1S/C8H15O5P/c1-4-7(5-2)6(3)8(9)13-14(10,11)12/h4-5H2,1-3H3,(H2,10,11,12)
InChIKeyQJGPZXPLWDYPCX-UHFFFAOYSA-N
MW222.18 g/mol
LogP1.76
Rot. Bonds4

About phosphono 3-ethyl-2-methylpent-2-enoate

phosphono 3-ethyl-2-methylpent-2-enoate (PubChem CID 154158605) has the molecular formula C8H15O5P and a molecular weight of 222.18 g/mol. Its IUPAC name is phosphono 3-ethyl-2-methylpent-2-enoate.

Molecular Properties

Compound Namephosphono 3-ethyl-2-methylpent-2-enoate
PubChem CID154158605
Molecular FormulaC8H15O5P
Molecular Weight222.18 g/mol
Exact Mass222.07
IUPAC Namephosphono 3-ethyl-2-methylpent-2-enoate
SMILESCCC(CC)=C(C)C(=O)OP(=O)(O)O
InChIInChI=1S/C8H15O5P/c1-4-7(5-2)6(3)8(9)13-14(10,11)12/h4-5H2,1-3H3,(H2,10,11,12)
InChIKeyQJGPZXPLWDYPCX-UHFFFAOYSA-N
XLogP1.76
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.18
LogP ≤ 51.76
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

bis[(3-ethyl-2-methylpent-2-enoyl)oxy]-oxophosphanium
CID 22140109
phosphono (E)-5-hydroxy-2-methylpent-2-enoate
CID 87164753
(3-ethyl-2-methylpent-2-enoyl)oxy-hydroxy-oxophosphanium
CID 87142301
sodium;hydride;phosphono 2-methylprop-2-enoate
CID 174967425
3-chloropent-2-en-2-yl dihydrogen phosphate
CID 173408881
phosphono 4-hydroxy-3-methyl-2-oxobutanoate
CID 175593130
lithium;potassium;phosphono acetate
CID 71300541
phosphono butanoate
CID 266
O-phosphono ethanethioate
CID 155074786
4-chlorohex-3-en-3-yl dihydrogen phosphate
CID 54311841
phosphono butanoate;phosphoric acid
CID 175184207
2-hydroxyethyl 5,5-dihydroxy-2-methyl-3-phosphonooxypent-2-enoate
CID 175059324

Frequently Asked Questions

What is the IUPAC name of phosphono 3-ethyl-2-methylpent-2-enoate?
The IUPAC name of phosphono 3-ethyl-2-methylpent-2-enoate (CID 154158605) is phosphono 3-ethyl-2-methylpent-2-enoate.
What is the SMILES notation for phosphono 3-ethyl-2-methylpent-2-enoate?
The canonical SMILES for phosphono 3-ethyl-2-methylpent-2-enoate is CCC(CC)=C(C)C(=O)OP(=O)(O)O.
What is the InChIKey of phosphono 3-ethyl-2-methylpent-2-enoate?
The InChIKey is QJGPZXPLWDYPCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15O5P/c1-4-7(5-2)6(3)8(9)13-14(10,11)12/h4-5H2,1-3H3,(H2,10,11,12).
What are the key properties of phosphono 3-ethyl-2-methylpent-2-enoate?
phosphono 3-ethyl-2-methylpent-2-enoate has a molecular weight of 222.18 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phosphono 3-ethyl-2-methylpent-2-enoate is sourced from PubChem (CID 154158605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).