4-diethoxyphosphoryl-3,5,5-trimethylfuran-2-one

C11H19O5P — CID 15531261

IUPAC4-diethoxyphosphoryl-3,5,5-trimethylfuran-2-one
SMILESCCOP(=O)(OCC)C1=C(C)C(=O)OC1(C)C
InChIInChI=1S/C11H19O5P/c1-6-14-17(13,15-7-2)9-8(3)10(12)16-11(9,4)5/h6-7H2,1-5H3
InChIKeyWBAPQVQFLSKNHS-UHFFFAOYSA-N
MW262.24 g/mol
LogP2.86
Rot. Bonds5

About 4-diethoxyphosphoryl-3,5,5-trimethylfuran-2-one

4-diethoxyphosphoryl-3,5,5-trimethylfuran-2-one (PubChem CID 15531261) has the molecular formula C11H19O5P and a molecular weight of 262.24 g/mol. Its IUPAC name is 4-diethoxyphosphoryl-3,5,5-trimethylfuran-2-one.

Molecular Properties

Compound Name4-diethoxyphosphoryl-3,5,5-trimethylfuran-2-one
PubChem CID15531261
Molecular FormulaC11H19O5P
Molecular Weight262.24 g/mol
Exact Mass262.10
IUPAC Name4-diethoxyphosphoryl-3,5,5-trimethylfuran-2-one
SMILESCCOP(=O)(OCC)C1=C(C)C(=O)OC1(C)C
InChIInChI=1S/C11H19O5P/c1-6-14-17(13,15-7-2)9-8(3)10(12)16-11(9,4)5/h6-7H2,1-5H3
InChIKeyWBAPQVQFLSKNHS-UHFFFAOYSA-N
XLogP2.86
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.24
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-4-diethoxyphosphoryl-3-methylpent-2-enoate
CID 21437502
3-Diethoxyphosphoryl-5,5-dimethylfuran-2-one
CID 11230398
Ethyl 4-bromo-2-ethoxy-5,5-dimethyl-2-oxo-1,2lambda5-oxaphosphole-3-carboxylate
CID 134935500
4-Bromo-3-diethoxyphosphoryl-5,5-dimethylfuran-2-one
CID 134935596
ethyl (E)-2-diethoxyphosphoryl-3-methoxypent-2-enoate
CID 176421959
[2-(1-Diethoxyphosphorylethyl)-3,5-dimethyl-6-oxopyran-4-yl] acetate
CID 11416699
(1-Ethoxy-3-ethyl-1-oxopent-2-en-2-yl)phosphonic acid
CID 19037511
[(E)-3-ethoxycarbonyl-2-ethylpent-2-enyl]phosphonic acid
CID 20981018
ethyl (E)-4-diethoxyphosphoryl-2-methylpent-2-enoate
CID 46200424
Ethyl 4-diethoxyphosphoryl-3-methylpent-2-enoate
CID 54412115
(3-Ethoxycarbonyl-2-ethylpent-2-enyl)phosphonic acid
CID 73729893
Ethyl 4-diethoxyphosphoryl-2-methylpent-2-enoate
CID 75145953

Frequently Asked Questions

What is the IUPAC name of 4-diethoxyphosphoryl-3,5,5-trimethylfuran-2-one?
The IUPAC name of 4-diethoxyphosphoryl-3,5,5-trimethylfuran-2-one (CID 15531261) is 4-diethoxyphosphoryl-3,5,5-trimethylfuran-2-one.
What is the SMILES notation for 4-diethoxyphosphoryl-3,5,5-trimethylfuran-2-one?
The canonical SMILES for 4-diethoxyphosphoryl-3,5,5-trimethylfuran-2-one is CCOP(=O)(OCC)C1=C(C)C(=O)OC1(C)C.
What is the InChIKey of 4-diethoxyphosphoryl-3,5,5-trimethylfuran-2-one?
The InChIKey is WBAPQVQFLSKNHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19O5P/c1-6-14-17(13,15-7-2)9-8(3)10(12)16-11(9,4)5/h6-7H2,1-5H3.
What are the key properties of 4-diethoxyphosphoryl-3,5,5-trimethylfuran-2-one?
4-diethoxyphosphoryl-3,5,5-trimethylfuran-2-one has a molecular weight of 262.24 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-diethoxyphosphoryl-3,5,5-trimethylfuran-2-one is sourced from PubChem (CID 15531261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).