[(E)-2-diethoxyphosphorylpent-3-enoyl] benzoate

C16H21O6P — CID 101252742

IUPAC[(E)-2-diethoxyphosphorylpent-3-enoyl] benzoate
SMILESC/C=C/C(C(=O)OC(=O)c1ccccc1)P(=O)(OCC)OCC
InChIInChI=1S/C16H21O6P/c1-4-10-14(23(19,20-5-2)21-6-3)16(18)22-15(17)13-11-8-7-9-12-13/h4,7-12,14H,5-6H2,1-3H3/b10-4+
InChIKeyDRFDBVDCOPCWIP-ONNFQVAWSA-N
MW340.31 g/mol
LogP3.58
Rot. Bonds8

About [(E)-2-diethoxyphosphorylpent-3-enoyl] benzoate

[(E)-2-diethoxyphosphorylpent-3-enoyl] benzoate (PubChem CID 101252742) has the molecular formula C16H21O6P and a molecular weight of 340.31 g/mol. Its IUPAC name is [(E)-2-diethoxyphosphorylpent-3-enoyl] benzoate.

Molecular Properties

Compound Name[(E)-2-diethoxyphosphorylpent-3-enoyl] benzoate
PubChem CID101252742
Molecular FormulaC16H21O6P
Molecular Weight340.31 g/mol
Exact Mass340.11
IUPAC Name[(E)-2-diethoxyphosphorylpent-3-enoyl] benzoate
SMILESC/C=C/C(C(=O)OC(=O)c1ccccc1)P(=O)(OCC)OCC
InChIInChI=1S/C16H21O6P/c1-4-10-14(23(19,20-5-2)21-6-3)16(18)22-15(17)13-11-8-7-9-12-13/h4,7-12,14H,5-6H2,1-3H3/b10-4+
InChIKeyDRFDBVDCOPCWIP-ONNFQVAWSA-N
XLogP3.58
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.31
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

butyl (E)-2-diethoxyphosphorylpent-3-enoate
CID 101252740
[(1R)-1-diethoxyphosphorylethyl] benzoate
CID 101479504
2-diethoxyphosphoryl-2-hydroxy-1-phenylethanone
CID 122232536
[(Z)-1-diethoxyphosphorylprop-1-enyl]benzene
CID 15103917
[(E)-hex-4-en-3-yl] benzoate
CID 134896656
[(E)-2-hydroxypent-3-enyl] benzoate
CID 101488122
N-[(1S)-1-diethoxyphosphoryl-2-oxoethyl]benzamide
CID 40537671
(E)-3-diethoxyphosphoryl-1-phenylprop-2-en-1-one
CID 11850559
3-diethoxyphosphoryl-1-phenylpent-4-en-2-one
CID 15396204
CID 158970570
CID 158970570
[(E)-1-diethoxyphosphoryl-3-phenylprop-2-enyl]-trimethylsilane
CID 10568157
[(E)-but-2-enoyl] benzoate
CID 87397529

Frequently Asked Questions

What is the IUPAC name of [(E)-2-diethoxyphosphorylpent-3-enoyl] benzoate?
The IUPAC name of [(E)-2-diethoxyphosphorylpent-3-enoyl] benzoate (CID 101252742) is [(E)-2-diethoxyphosphorylpent-3-enoyl] benzoate.
What is the SMILES notation for [(E)-2-diethoxyphosphorylpent-3-enoyl] benzoate?
The canonical SMILES for [(E)-2-diethoxyphosphorylpent-3-enoyl] benzoate is C/C=C/C(C(=O)OC(=O)c1ccccc1)P(=O)(OCC)OCC.
What is the InChIKey of [(E)-2-diethoxyphosphorylpent-3-enoyl] benzoate?
The InChIKey is DRFDBVDCOPCWIP-ONNFQVAWSA-N. The full InChI is InChI=1S/C16H21O6P/c1-4-10-14(23(19,20-5-2)21-6-3)16(18)22-15(17)13-11-8-7-9-12-13/h4,7-12,14H,5-6H2,1-3H3/b10-4+.
What are the key properties of [(E)-2-diethoxyphosphorylpent-3-enoyl] benzoate?
[(E)-2-diethoxyphosphorylpent-3-enoyl] benzoate has a molecular weight of 340.31 g/mol, XLogP of 3.58, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-diethoxyphosphorylpent-3-enoyl] benzoate is sourced from PubChem (CID 101252742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).