[hydroxy(pentan-3-yloxy)phosphoryl]oxymethyl prop-2-enoate

C9H17O6P — CID 175583316

IUPAC[hydroxy(pentan-3-yloxy)phosphoryl]oxymethyl prop-2-enoate
SMILESC=CC(=O)OCOP(=O)(O)OC(CC)CC
InChIInChI=1S/C9H17O6P/c1-4-8(5-2)15-16(11,12)14-7-13-9(10)6-3/h6,8H,3-5,7H2,1-2H3,(H,11,12)
InChIKeyBMMFVYPULHWGPV-UHFFFAOYSA-N
MW252.20 g/mol
LogP2.00
Rot. Bonds8

About [hydroxy(pentan-3-yloxy)phosphoryl]oxymethyl prop-2-enoate

[hydroxy(pentan-3-yloxy)phosphoryl]oxymethyl prop-2-enoate (PubChem CID 175583316) has the molecular formula C9H17O6P and a molecular weight of 252.20 g/mol. Its IUPAC name is [hydroxy(pentan-3-yloxy)phosphoryl]oxymethyl prop-2-enoate.

Molecular Properties

Compound Name[hydroxy(pentan-3-yloxy)phosphoryl]oxymethyl prop-2-enoate
PubChem CID175583316
Molecular FormulaC9H17O6P
Molecular Weight252.20 g/mol
Exact Mass252.08
IUPAC Name[hydroxy(pentan-3-yloxy)phosphoryl]oxymethyl prop-2-enoate
SMILESC=CC(=O)OCOP(=O)(O)OC(CC)CC
InChIInChI=1S/C9H17O6P/c1-4-8(5-2)15-16(11,12)14-7-13-9(10)6-3/h6,8H,3-5,7H2,1-2H3,(H,11,12)
InChIKeyBMMFVYPULHWGPV-UHFFFAOYSA-N
XLogP2.00
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.20
LogP ≤ 52.00
H-Bond Donors ≤ 51
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

pentan-3-yl propyl hydrogen phosphate
CID 151314588
dimethyl hydrogen phosphate;ethyl prop-2-enoate
CID 87182550
2-[[1-(2-ethylhexanoyloxy)-3-prop-2-enoyloxypropan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 59153685
2-[hydroxy-[1-(2-methoxyethoxy)-3-prop-2-enoyloxypropan-2-yl]oxyphosphoryl]oxyethyl-trimethylazanium
CID 59153667
2-[2-[2-[2-[2-[2-[hydroxy(pentan-3-yloxy)phosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl propyl hydrogen phosphate
CID 134318658
1-[hydroxy(2-prop-2-enoyloxypentoxy)phosphoryl]oxypentan-2-yl prop-2-enoate
CID 164851657
[2-[[hydroxy-[2-methyl-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]phosphoryl]oxymethyl]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate
CID 171853521
2-(1-hydroxyethoxy)butyl prop-2-enoate
CID 142300979
[(2S)-2-hydroxybutyl] prop-2-enoate
CID 141242121
2-[ethoxy(hydroxy)phosphoryl]oxybutyl-trimethylazanium
CID 150212741
9-[hydroxy(9-prop-2-enoyloxynonoxy)phosphoryl]oxynonyl prop-2-enoate
CID 138489892
ethenamine;ethyl prop-2-enoate
CID 22022699

Frequently Asked Questions

What is the IUPAC name of [hydroxy(pentan-3-yloxy)phosphoryl]oxymethyl prop-2-enoate?
The IUPAC name of [hydroxy(pentan-3-yloxy)phosphoryl]oxymethyl prop-2-enoate (CID 175583316) is [hydroxy(pentan-3-yloxy)phosphoryl]oxymethyl prop-2-enoate.
What is the SMILES notation for [hydroxy(pentan-3-yloxy)phosphoryl]oxymethyl prop-2-enoate?
The canonical SMILES for [hydroxy(pentan-3-yloxy)phosphoryl]oxymethyl prop-2-enoate is C=CC(=O)OCOP(=O)(O)OC(CC)CC.
What is the InChIKey of [hydroxy(pentan-3-yloxy)phosphoryl]oxymethyl prop-2-enoate?
The InChIKey is BMMFVYPULHWGPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17O6P/c1-4-8(5-2)15-16(11,12)14-7-13-9(10)6-3/h6,8H,3-5,7H2,1-2H3,(H,11,12).
What are the key properties of [hydroxy(pentan-3-yloxy)phosphoryl]oxymethyl prop-2-enoate?
[hydroxy(pentan-3-yloxy)phosphoryl]oxymethyl prop-2-enoate has a molecular weight of 252.20 g/mol, XLogP of 2.00, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [hydroxy(pentan-3-yloxy)phosphoryl]oxymethyl prop-2-enoate is sourced from PubChem (CID 175583316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).