(1-hydroxy-3-phosphonooxypropyl) but-2-enoate

C7H13O7P — CID 174051460

IUPAC(1-hydroxy-3-phosphonooxypropyl) but-2-enoate
SMILESCC=CC(=O)OC(O)CCOP(=O)(O)O
InChIInChI=1S/C7H13O7P/c1-2-3-6(8)14-7(9)4-5-13-15(10,11)12/h2-3,7,9H,4-5H2,1H3,(H2,10,11,12)
InChIKeyHONYQNGHAGTADS-UHFFFAOYSA-N
MW240.15 g/mol
LogP-0.08
Rot. Bonds6

About (1-hydroxy-3-phosphonooxypropyl) but-2-enoate

(1-hydroxy-3-phosphonooxypropyl) but-2-enoate (PubChem CID 174051460) has the molecular formula C7H13O7P and a molecular weight of 240.15 g/mol. Its IUPAC name is (1-hydroxy-3-phosphonooxypropyl) but-2-enoate.

Molecular Properties

Compound Name(1-hydroxy-3-phosphonooxypropyl) but-2-enoate
PubChem CID174051460
Molecular FormulaC7H13O7P
Molecular Weight240.15 g/mol
Exact Mass240.04
IUPAC Name(1-hydroxy-3-phosphonooxypropyl) but-2-enoate
SMILESCC=CC(=O)OC(O)CCOP(=O)(O)O
InChIInChI=1S/C7H13O7P/c1-2-3-6(8)14-7(9)4-5-13-15(10,11)12/h2-3,7,9H,4-5H2,1H3,(H2,10,11,12)
InChIKeyHONYQNGHAGTADS-UHFFFAOYSA-N
XLogP-0.08
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.15
LogP ≤ 5-0.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

[3-[2-(3-but-2-enoyloxy-3-hydroxypropoxy)ethoxy]-1-hydroxypropyl] but-2-enoate
CID 57061220
10-phosphonooxydecyl (Z)-but-2-enoate
CID 175720762
(3-ethyl-1-phosphonooxypentan-3-yl) but-2-enoate
CID 141128062
azanium 3-methylbutyl dihydrogen phosphate
CID 21149534
(6-but-2-enoyloxy-1-phosphonooxyhexan-3-yl)-tripropylazanium
CID 175328580
[4-[(Z)-but-2-enoyl]oxy-1-phosphonooxypentan-2-yl]-trimethylazanium
CID 135221533
sodium;3,3-dihydroxypropyl dihydrogen phosphate;hydride
CID 174223594
3-methylpentan-2-yl but-2-enoate
CID 86762558
4-hydroxypentyl (E)-but-2-enoate
CID 88654107
3-[(E)-but-2-enoyl]oxybutan-2-yl (E)-but-2-enoate
CID 101312230
1,3-dihydroxypropan-2-yl but-2-enoate
CID 151832550
2-but-2-enoyloxyethylphosphonic acid
CID 73432329

Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-3-phosphonooxypropyl) but-2-enoate?
The IUPAC name of (1-hydroxy-3-phosphonooxypropyl) but-2-enoate (CID 174051460) is (1-hydroxy-3-phosphonooxypropyl) but-2-enoate.
What is the SMILES notation for (1-hydroxy-3-phosphonooxypropyl) but-2-enoate?
The canonical SMILES for (1-hydroxy-3-phosphonooxypropyl) but-2-enoate is CC=CC(=O)OC(O)CCOP(=O)(O)O.
What is the InChIKey of (1-hydroxy-3-phosphonooxypropyl) but-2-enoate?
The InChIKey is HONYQNGHAGTADS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13O7P/c1-2-3-6(8)14-7(9)4-5-13-15(10,11)12/h2-3,7,9H,4-5H2,1H3,(H2,10,11,12).
What are the key properties of (1-hydroxy-3-phosphonooxypropyl) but-2-enoate?
(1-hydroxy-3-phosphonooxypropyl) but-2-enoate has a molecular weight of 240.15 g/mol, XLogP of -0.08, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-3-phosphonooxypropyl) but-2-enoate is sourced from PubChem (CID 174051460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).