1-dimethoxyphosphoryloxypropyl (E)-but-2-enoate

C9H17O6P — CID 141131521

IUPAC1-dimethoxyphosphoryloxypropyl (E)-but-2-enoate
SMILESC/C=C/C(=O)OC(CC)OP(=O)(OC)OC
InChIInChI=1S/C9H17O6P/c1-5-7-8(10)14-9(6-2)15-16(11,12-3)13-4/h5,7,9H,6H2,1-4H3/b7-5+
InChIKeySCUPOUFQCRCTKW-FNORWQNLSA-N
MW252.20 g/mol
LogP2.26
Rot. Bonds7

About 1-dimethoxyphosphoryloxypropyl (E)-but-2-enoate

1-dimethoxyphosphoryloxypropyl (E)-but-2-enoate (PubChem CID 141131521) has the molecular formula C9H17O6P and a molecular weight of 252.20 g/mol. Its IUPAC name is 1-dimethoxyphosphoryloxypropyl (E)-but-2-enoate.

Molecular Properties

Compound Name1-dimethoxyphosphoryloxypropyl (E)-but-2-enoate
PubChem CID141131521
Molecular FormulaC9H17O6P
Molecular Weight252.20 g/mol
Exact Mass252.08
IUPAC Name1-dimethoxyphosphoryloxypropyl (E)-but-2-enoate
SMILESC/C=C/C(=O)OC(CC)OP(=O)(OC)OC
InChIInChI=1S/C9H17O6P/c1-5-7-8(10)14-9(6-2)15-16(11,12-3)13-4/h5,7,9H,6H2,1-4H3/b7-5+
InChIKeySCUPOUFQCRCTKW-FNORWQNLSA-N
XLogP2.26
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.20
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

1-prop-2-enoyloxypropyl but-2-enoate
CID 141048851
3-methylpentan-2-yl but-2-enoate
CID 86762558
(3R)-3-[(Z)-but-2-enoyl]oxypentanoic acid
CID 170989002
3-[(E)-but-2-enoyl]oxybutan-2-yl (E)-but-2-enoate
CID 101312230
1,3-dihydroxypropan-2-yl but-2-enoate
CID 151832550
3,3-dimethylhexan-2-yl (E)-but-2-enoate
CID 129033524
1-sulfanylethyl but-2-enoate
CID 173263515
1-dimethoxyphosphoryloxyethyl prop-2-enoate
CID 21386963
1,1,1-trifluoropropan-2-yl but-2-enoate
CID 174544413
(1-hydroxy-3-phosphonooxypropyl) but-2-enoate
CID 174051460
1-phenylpropyl (E)-but-2-enoate
CID 22706710
[ethoxy(hydroxy)phosphoryl] but-2-eneperoxoate
CID 154103960

Frequently Asked Questions

What is the IUPAC name of 1-dimethoxyphosphoryloxypropyl (E)-but-2-enoate?
The IUPAC name of 1-dimethoxyphosphoryloxypropyl (E)-but-2-enoate (CID 141131521) is 1-dimethoxyphosphoryloxypropyl (E)-but-2-enoate.
What is the SMILES notation for 1-dimethoxyphosphoryloxypropyl (E)-but-2-enoate?
The canonical SMILES for 1-dimethoxyphosphoryloxypropyl (E)-but-2-enoate is C/C=C/C(=O)OC(CC)OP(=O)(OC)OC.
What is the InChIKey of 1-dimethoxyphosphoryloxypropyl (E)-but-2-enoate?
The InChIKey is SCUPOUFQCRCTKW-FNORWQNLSA-N. The full InChI is InChI=1S/C9H17O6P/c1-5-7-8(10)14-9(6-2)15-16(11,12-3)13-4/h5,7,9H,6H2,1-4H3/b7-5+.
What are the key properties of 1-dimethoxyphosphoryloxypropyl (E)-but-2-enoate?
1-dimethoxyphosphoryloxypropyl (E)-but-2-enoate has a molecular weight of 252.20 g/mol, XLogP of 2.26, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dimethoxyphosphoryloxypropyl (E)-but-2-enoate is sourced from PubChem (CID 141131521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).