4-chloro-3-diethoxyphosphoryl-5-ethenyl-5-methylfuran-2-one

C11H16ClO5P — CID 134996201

IUPAC4-chloro-3-diethoxyphosphoryl-5-ethenyl-5-methylfuran-2-one
SMILESC=CC1(C)OC(=O)C(P(=O)(OCC)OCC)=C1Cl
InChIInChI=1S/C11H16ClO5P/c1-5-11(4)9(12)8(10(13)17-11)18(14,15-6-2)16-7-3/h5H,1,6-7H2,2-4H3
InChIKeyYFNXKIOJPVKBKP-UHFFFAOYSA-N
MW294.67 g/mol
LogP3.20
Rot. Bonds6

About 4-chloro-3-diethoxyphosphoryl-5-ethenyl-5-methylfuran-2-one

4-chloro-3-diethoxyphosphoryl-5-ethenyl-5-methylfuran-2-one (PubChem CID 134996201) has the molecular formula C11H16ClO5P and a molecular weight of 294.67 g/mol. Its IUPAC name is 4-chloro-3-diethoxyphosphoryl-5-ethenyl-5-methylfuran-2-one.

Molecular Properties

Compound Name4-chloro-3-diethoxyphosphoryl-5-ethenyl-5-methylfuran-2-one
PubChem CID134996201
Molecular FormulaC11H16ClO5P
Molecular Weight294.67 g/mol
Exact Mass294.04
IUPAC Name4-chloro-3-diethoxyphosphoryl-5-ethenyl-5-methylfuran-2-one
SMILESC=CC1(C)OC(=O)C(P(=O)(OCC)OCC)=C1Cl
InChIInChI=1S/C11H16ClO5P/c1-5-11(4)9(12)8(10(13)17-11)18(14,15-6-2)16-7-3/h5H,1,6-7H2,2-4H3
InChIKeyYFNXKIOJPVKBKP-UHFFFAOYSA-N
XLogP3.20
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.67
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-Diethoxyphosphoryl-5,5-dimethylfuran-2-one
CID 11230398
4-chloro-3-diethoxyphosphoryl-5-ethenyl-5-methyl-2H-furan
CID 15525069
4-Chloro-5-(chloromethyl)-3-diethoxyphosphoryl-5-methylfuran-2-one
CID 134932179

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-diethoxyphosphoryl-5-ethenyl-5-methylfuran-2-one?
The IUPAC name of 4-chloro-3-diethoxyphosphoryl-5-ethenyl-5-methylfuran-2-one (CID 134996201) is 4-chloro-3-diethoxyphosphoryl-5-ethenyl-5-methylfuran-2-one.
What is the SMILES notation for 4-chloro-3-diethoxyphosphoryl-5-ethenyl-5-methylfuran-2-one?
The canonical SMILES for 4-chloro-3-diethoxyphosphoryl-5-ethenyl-5-methylfuran-2-one is C=CC1(C)OC(=O)C(P(=O)(OCC)OCC)=C1Cl.
What is the InChIKey of 4-chloro-3-diethoxyphosphoryl-5-ethenyl-5-methylfuran-2-one?
The InChIKey is YFNXKIOJPVKBKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClO5P/c1-5-11(4)9(12)8(10(13)17-11)18(14,15-6-2)16-7-3/h5H,1,6-7H2,2-4H3.
What are the key properties of 4-chloro-3-diethoxyphosphoryl-5-ethenyl-5-methylfuran-2-one?
4-chloro-3-diethoxyphosphoryl-5-ethenyl-5-methylfuran-2-one has a molecular weight of 294.67 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-diethoxyphosphoryl-5-ethenyl-5-methylfuran-2-one is sourced from PubChem (CID 134996201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).