(4-diethoxyphosphoryl-3-methylbut-2-enyl) acetate

C11H21O5P — CID 141413650

IUPAC(4-diethoxyphosphoryl-3-methylbut-2-enyl) acetate
SMILESCCOP(=O)(CC(C)=CCOC(C)=O)OCC
InChIInChI=1S/C11H21O5P/c1-5-15-17(13,16-6-2)9-10(3)7-8-14-11(4)12/h7H,5-6,8-9H2,1-4H3
InChIKeyYIMIXKJHROKNGL-UHFFFAOYSA-N
MW264.26 g/mol
LogP2.76
Rot. Bonds8

About (4-diethoxyphosphoryl-3-methylbut-2-enyl) acetate

(4-diethoxyphosphoryl-3-methylbut-2-enyl) acetate (PubChem CID 141413650) has the molecular formula C11H21O5P and a molecular weight of 264.26 g/mol. Its IUPAC name is (4-diethoxyphosphoryl-3-methylbut-2-enyl) acetate.

Molecular Properties

Compound Name(4-diethoxyphosphoryl-3-methylbut-2-enyl) acetate
PubChem CID141413650
Molecular FormulaC11H21O5P
Molecular Weight264.26 g/mol
Exact Mass264.11
IUPAC Name(4-diethoxyphosphoryl-3-methylbut-2-enyl) acetate
SMILESCCOP(=O)(CC(C)=CCOC(C)=O)OCC
InChIInChI=1S/C11H21O5P/c1-5-15-17(13,16-6-2)9-10(3)7-8-14-11(4)12/h7H,5-6,8-9H2,1-4H3
InChIKeyYIMIXKJHROKNGL-UHFFFAOYSA-N
XLogP2.76
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.26
LogP ≤ 52.76
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

4-diethoxyphosphoryl-3-methyl(1,2-13C2)but-2-enenitrile
CID 131667764
ethyl 2-diethoxyphosphorylacetate
CID 10911236
3-methylbut-2-enyl acetate
CID 87304509
[(Z)-5-(1,3-dioxolan-2-yl)-3-methylpent-2-enyl] acetate
CID 10703831
[(E)-3-methylundec-2-enyl] acetate
CID 161431126
[(E)-5,5-bis(diethoxyphosphoryl)pent-2-enyl] acetate
CID 19699967
[(E)-3-methyl-7-oxooct-2-enyl] acetate
CID 11019848
2-diethoxyphosphoryl-N,N-diethylacetamide
CID 13124144
methyl (E)-6-acetyloxy-4-methylhex-4-enoate
CID 10878162
3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl acetate
CID 78421842
sodium diethoxyphosphorylmethanol
CID 22274944
[(Z)-3-methoxybut-2-enyl] acetate
CID 135086169

Frequently Asked Questions

What is the IUPAC name of (4-diethoxyphosphoryl-3-methylbut-2-enyl) acetate?
The IUPAC name of (4-diethoxyphosphoryl-3-methylbut-2-enyl) acetate (CID 141413650) is (4-diethoxyphosphoryl-3-methylbut-2-enyl) acetate.
What is the SMILES notation for (4-diethoxyphosphoryl-3-methylbut-2-enyl) acetate?
The canonical SMILES for (4-diethoxyphosphoryl-3-methylbut-2-enyl) acetate is CCOP(=O)(CC(C)=CCOC(C)=O)OCC.
What is the InChIKey of (4-diethoxyphosphoryl-3-methylbut-2-enyl) acetate?
The InChIKey is YIMIXKJHROKNGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21O5P/c1-5-15-17(13,16-6-2)9-10(3)7-8-14-11(4)12/h7H,5-6,8-9H2,1-4H3.
What are the key properties of (4-diethoxyphosphoryl-3-methylbut-2-enyl) acetate?
(4-diethoxyphosphoryl-3-methylbut-2-enyl) acetate has a molecular weight of 264.26 g/mol, XLogP of 2.76, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-diethoxyphosphoryl-3-methylbut-2-enyl) acetate is sourced from PubChem (CID 141413650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).