(3-phosphonooxy-1-prop-2-enoyloxyprop-1-enyl) prop-2-enoate

C9H11O8P — CID 87447167

IUPAC(3-phosphonooxy-1-prop-2-enoyloxyprop-1-enyl) prop-2-enoate
SMILESC=CC(=O)OC(=CCOP(=O)(O)O)OC(=O)C=C
InChIInChI=1S/C9H11O8P/c1-3-7(10)16-9(17-8(11)4-2)5-6-15-18(12,13)14/h3-5H,1-2,6H2,(H2,12,13,14)
InChIKeyCYRYWEUQLQEMRO-UHFFFAOYSA-N
MW278.15 g/mol
LogP0.40
Rot. Bonds7

About (3-phosphonooxy-1-prop-2-enoyloxyprop-1-enyl) prop-2-enoate

(3-phosphonooxy-1-prop-2-enoyloxyprop-1-enyl) prop-2-enoate (PubChem CID 87447167) has the molecular formula C9H11O8P and a molecular weight of 278.15 g/mol. Its IUPAC name is (3-phosphonooxy-1-prop-2-enoyloxyprop-1-enyl) prop-2-enoate.

Molecular Properties

Compound Name(3-phosphonooxy-1-prop-2-enoyloxyprop-1-enyl) prop-2-enoate
PubChem CID87447167
Molecular FormulaC9H11O8P
Molecular Weight278.15 g/mol
Exact Mass278.02
IUPAC Name(3-phosphonooxy-1-prop-2-enoyloxyprop-1-enyl) prop-2-enoate
SMILESC=CC(=O)OC(=CCOP(=O)(O)O)OC(=O)C=C
InChIInChI=1S/C9H11O8P/c1-3-7(10)16-9(17-8(11)4-2)5-6-15-18(12,13)14/h3-5H,1-2,6H2,(H2,12,13,14)
InChIKeyCYRYWEUQLQEMRO-UHFFFAOYSA-N
XLogP0.40
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.15
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

methane;prop-2-enyl dihydrogen phosphate
CID 87755414
carbonochloridic acid;prop-2-enyl dihydrogen phosphate
CID 174647685
3,3-dichloroprop-2-enyl dihydrogen phosphate
CID 87692157
trisodium;hydride;phosphoric acid;prop-2-enyl dihydrogen phosphate
CID 174828958
ethyl dihydrogen phosphate;methyl prop-2-enoate
CID 158276127
3-methylbut-2-enyl dihydrogen phosphate;phosphoric acid
CID 174360920
methyl prop-2-enoate;propyl dihydrogen phosphate
CID 174452884
(12-hydroxy-1-prop-2-enoyloxydodec-1-enyl) prop-2-enoate
CID 142766089
(2-chloro-3-phosphonooxypropyl) prop-2-enoate
CID 150375060
2-(dimethylamino)propanoic acid;prop-2-enyl dihydrogen phosphate
CID 174397830
3,7,11-trimethyltrideca-2,6,10-trienyl dihydrogen phosphate
CID 161243603
lithium;potassium;hydride;prop-2-enoyl prop-2-enoate
CID 173405151

Frequently Asked Questions

What is the IUPAC name of (3-phosphonooxy-1-prop-2-enoyloxyprop-1-enyl) prop-2-enoate?
The IUPAC name of (3-phosphonooxy-1-prop-2-enoyloxyprop-1-enyl) prop-2-enoate (CID 87447167) is (3-phosphonooxy-1-prop-2-enoyloxyprop-1-enyl) prop-2-enoate.
What is the SMILES notation for (3-phosphonooxy-1-prop-2-enoyloxyprop-1-enyl) prop-2-enoate?
The canonical SMILES for (3-phosphonooxy-1-prop-2-enoyloxyprop-1-enyl) prop-2-enoate is C=CC(=O)OC(=CCOP(=O)(O)O)OC(=O)C=C.
What is the InChIKey of (3-phosphonooxy-1-prop-2-enoyloxyprop-1-enyl) prop-2-enoate?
The InChIKey is CYRYWEUQLQEMRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11O8P/c1-3-7(10)16-9(17-8(11)4-2)5-6-15-18(12,13)14/h3-5H,1-2,6H2,(H2,12,13,14).
What are the key properties of (3-phosphonooxy-1-prop-2-enoyloxyprop-1-enyl) prop-2-enoate?
(3-phosphonooxy-1-prop-2-enoyloxyprop-1-enyl) prop-2-enoate has a molecular weight of 278.15 g/mol, XLogP of 0.40, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phosphonooxy-1-prop-2-enoyloxyprop-1-enyl) prop-2-enoate is sourced from PubChem (CID 87447167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).