1-phosphonooxydecyl prop-2-enoate

C13H25O6P — CID 141182725

IUPAC1-phosphonooxydecyl prop-2-enoate
SMILESC=CC(=O)OC(CCCCCCCCC)OP(=O)(O)O
InChIInChI=1S/C13H25O6P/c1-3-5-6-7-8-9-10-11-13(18-12(14)4-2)19-20(15,16)17/h4,13H,2-3,5-11H2,1H3,(H2,15,16,17)
InChIKeyGMANPWVOMLGLLB-UHFFFAOYSA-N
MW308.31 g/mol
LogP3.29
Rot. Bonds12

About 1-phosphonooxydecyl prop-2-enoate

1-phosphonooxydecyl prop-2-enoate (PubChem CID 141182725) has the molecular formula C13H25O6P and a molecular weight of 308.31 g/mol. Its IUPAC name is 1-phosphonooxydecyl prop-2-enoate.

Molecular Properties

Compound Name1-phosphonooxydecyl prop-2-enoate
PubChem CID141182725
Molecular FormulaC13H25O6P
Molecular Weight308.31 g/mol
Exact Mass308.14
IUPAC Name1-phosphonooxydecyl prop-2-enoate
SMILESC=CC(=O)OC(CCCCCCCCC)OP(=O)(O)O
InChIInChI=1S/C13H25O6P/c1-3-5-6-7-8-9-10-11-13(18-12(14)4-2)19-20(15,16)17/h4,13H,2-3,5-11H2,1H3,(H2,15,16,17)
InChIKeyGMANPWVOMLGLLB-UHFFFAOYSA-N
XLogP3.29
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.31
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-phosphonooxydodecyl prop-2-enoate
CID 168863094
1-prop-2-enoyloxyheptyl prop-2-enoate
CID 54470865
1-prop-2-enoyloxydocosyl prop-2-enoate
CID 168863323
heptadecan-8-yl prop-2-enoate
CID 121420657
octadecan-6-yl prop-2-enoate
CID 91523695
tridecan-5-yl prop-2-enoate
CID 141073146
1-hydroxyoctyl prop-2-enoate
CID 22340227
1-dibutoxyphosphoryloxybutyl prop-2-enoate
CID 141297832
pentadecan-4-yl prop-2-enoate
CID 543287
1-iodotridecyl prop-2-enoate
CID 90218413
dodecan-3-yl prop-2-enoate
CID 543279
[(3S)-octan-3-yl] prop-2-enoate
CID 93001261

Frequently Asked Questions

What is the IUPAC name of 1-phosphonooxydecyl prop-2-enoate?
The IUPAC name of 1-phosphonooxydecyl prop-2-enoate (CID 141182725) is 1-phosphonooxydecyl prop-2-enoate.
What is the SMILES notation for 1-phosphonooxydecyl prop-2-enoate?
The canonical SMILES for 1-phosphonooxydecyl prop-2-enoate is C=CC(=O)OC(CCCCCCCCC)OP(=O)(O)O.
What is the InChIKey of 1-phosphonooxydecyl prop-2-enoate?
The InChIKey is GMANPWVOMLGLLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25O6P/c1-3-5-6-7-8-9-10-11-13(18-12(14)4-2)19-20(15,16)17/h4,13H,2-3,5-11H2,1H3,(H2,15,16,17).
What are the key properties of 1-phosphonooxydecyl prop-2-enoate?
1-phosphonooxydecyl prop-2-enoate has a molecular weight of 308.31 g/mol, XLogP of 3.29, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phosphonooxydecyl prop-2-enoate is sourced from PubChem (CID 141182725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).