[(E)-1-dimethoxyphosphoryl-5-methylhex-2-enyl] acetate

C11H21O5P — CID 11346088

IUPAC[(E)-1-dimethoxyphosphoryl-5-methylhex-2-enyl] acetate
SMILESCOP(=O)(OC)C(/C=C/CC(C)C)OC(C)=O
InChIInChI=1S/C11H21O5P/c1-9(2)7-6-8-11(16-10(3)12)17(13,14-4)15-5/h6,8-9,11H,7H2,1-5H3/b8-6+
InChIKeyBSIIXUAHQUPCBL-SOFGYWHQSA-N
MW264.26 g/mol
LogP2.96
Rot. Bonds7

About [(E)-1-dimethoxyphosphoryl-5-methylhex-2-enyl] acetate

[(E)-1-dimethoxyphosphoryl-5-methylhex-2-enyl] acetate (PubChem CID 11346088) has the molecular formula C11H21O5P and a molecular weight of 264.26 g/mol. Its IUPAC name is [(E)-1-dimethoxyphosphoryl-5-methylhex-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-1-dimethoxyphosphoryl-5-methylhex-2-enyl] acetate
PubChem CID11346088
Molecular FormulaC11H21O5P
Molecular Weight264.26 g/mol
Exact Mass264.11
IUPAC Name[(E)-1-dimethoxyphosphoryl-5-methylhex-2-enyl] acetate
SMILESCOP(=O)(OC)C(/C=C/CC(C)C)OC(C)=O
InChIInChI=1S/C11H21O5P/c1-9(2)7-6-8-11(16-10(3)12)17(13,14-4)15-5/h6,8-9,11H,7H2,1-5H3/b8-6+
InChIKeyBSIIXUAHQUPCBL-SOFGYWHQSA-N
XLogP2.96
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.26
LogP ≤ 52.96
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

ethyl (E)-4-diethoxyphosphoryl-3-methylpent-2-enoate
CID 21437502
ethyl (E)-2-diethoxyphosphoryl-4-methylpent-2-enoate
CID 10880410
ethyl (E)-3-dimethoxyphosphorylpent-2-enoate
CID 102409892
[(1R,4S)-4-[di(propan-2-yloxy)phosphorylmethyl]cyclopent-2-en-1-yl] acetate
CID 135037236
[(Z,2R)-5-diethoxyphosphoryloxypent-3-en-2-yl] acetate
CID 135042741
[(E)-1-dimethoxyphosphoryl-5-methylhex-2-enyl] methyl carbonate
CID 11391843
[(E)-1-dimethoxyphosphoryl-5-methylhex-2-enyl] 3-oxobutanoate
CID 11449609
ethyl (Z)-2-(diethoxyphosphorylmethyl)-4-methylpent-2-enoate
CID 14363306
ethyl (Z)-2-[[ethoxy(2-methylpropyl)phosphoryl]methyl]-5-methylhex-2-enoate
CID 15735564
ethyl (E)-2-[[ethoxy(2-methylpropyl)phosphoryl]methyl]-5-methylhex-2-enoate
CID 15735565
[(E)-5,5-bis(diethoxyphosphoryl)pent-2-enyl] acetate
CID 19699967
methyl (E)-4-diethoxyphosphorylpent-2-enoate
CID 24864443

Frequently Asked Questions

What is the IUPAC name of [(E)-1-dimethoxyphosphoryl-5-methylhex-2-enyl] acetate?
The IUPAC name of [(E)-1-dimethoxyphosphoryl-5-methylhex-2-enyl] acetate (CID 11346088) is [(E)-1-dimethoxyphosphoryl-5-methylhex-2-enyl] acetate.
What is the SMILES notation for [(E)-1-dimethoxyphosphoryl-5-methylhex-2-enyl] acetate?
The canonical SMILES for [(E)-1-dimethoxyphosphoryl-5-methylhex-2-enyl] acetate is COP(=O)(OC)C(/C=C/CC(C)C)OC(C)=O.
What is the InChIKey of [(E)-1-dimethoxyphosphoryl-5-methylhex-2-enyl] acetate?
The InChIKey is BSIIXUAHQUPCBL-SOFGYWHQSA-N. The full InChI is InChI=1S/C11H21O5P/c1-9(2)7-6-8-11(16-10(3)12)17(13,14-4)15-5/h6,8-9,11H,7H2,1-5H3/b8-6+.
What are the key properties of [(E)-1-dimethoxyphosphoryl-5-methylhex-2-enyl] acetate?
[(E)-1-dimethoxyphosphoryl-5-methylhex-2-enyl] acetate has a molecular weight of 264.26 g/mol, XLogP of 2.96, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-dimethoxyphosphoryl-5-methylhex-2-enyl] acetate is sourced from PubChem (CID 11346088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).