benzyl 2-diethoxyphosphoryloxypent-4-enoate

C16H23O6P — CID 102108572

IUPACbenzyl 2-diethoxyphosphoryloxypent-4-enoate
SMILESC=CCC(OP(=O)(OCC)OCC)C(=O)OCc1ccccc1
InChIInChI=1S/C16H23O6P/c1-4-10-15(22-23(18,20-5-2)21-6-3)16(17)19-13-14-11-8-7-9-12-14/h4,7-9,11-12,15H,1,5-6,10,13H2,2-3H3
InChIKeyYHAMIEPQNJZTCD-UHFFFAOYSA-N
MW342.33 g/mol
LogP3.87
Rot. Bonds11

About benzyl 2-diethoxyphosphoryloxypent-4-enoate

benzyl 2-diethoxyphosphoryloxypent-4-enoate (PubChem CID 102108572) has the molecular formula C16H23O6P and a molecular weight of 342.33 g/mol. Its IUPAC name is benzyl 2-diethoxyphosphoryloxypent-4-enoate.

Molecular Properties

Compound Namebenzyl 2-diethoxyphosphoryloxypent-4-enoate
PubChem CID102108572
Molecular FormulaC16H23O6P
Molecular Weight342.33 g/mol
Exact Mass342.12
IUPAC Namebenzyl 2-diethoxyphosphoryloxypent-4-enoate
SMILESC=CCC(OP(=O)(OCC)OCC)C(=O)OCc1ccccc1
InChIInChI=1S/C16H23O6P/c1-4-10-15(22-23(18,20-5-2)21-6-3)16(17)19-13-14-11-8-7-9-12-14/h4,7-9,11-12,15H,1,5-6,10,13H2,2-3H3
InChIKeyYHAMIEPQNJZTCD-UHFFFAOYSA-N
XLogP3.87
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.33
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2R)-2-hydroxypent-4-enoate
CID 11356210
(2R)-2-phenylmethoxycarbonylpent-4-enoic acid
CID 66844802
[ethoxy(phenylmethoxy)phosphoryl] prop-2-enoate
CID 174418871
benzyl (2S)-2-aminopent-4-enoate;hydrochloride
CID 67440277
benzyl 2-ethoxy-4-oxobutanoate
CID 88602770
benzyl N-pent-4-en-2-ylcarbamate
CID 50916610
benzyl 2-methylhex-5-enoate
CID 14713099
benzyl ethyl methyl phosphate
CID 152677778
benzyl (2S)-2-(prop-2-enylamino)propanoate
CID 10922005
benzyl (3R)-3-(hydroxymethyl)hex-5-enoate
CID 58474144
benzyl 1-[ethoxy(methyl)phosphoryl]cyclopropane-1-carboxylate
CID 796965
benzyl (2S)-2-amino-3-ethylpentanoate
CID 139415997

Frequently Asked Questions

What is the IUPAC name of benzyl 2-diethoxyphosphoryloxypent-4-enoate?
The IUPAC name of benzyl 2-diethoxyphosphoryloxypent-4-enoate (CID 102108572) is benzyl 2-diethoxyphosphoryloxypent-4-enoate.
What is the SMILES notation for benzyl 2-diethoxyphosphoryloxypent-4-enoate?
The canonical SMILES for benzyl 2-diethoxyphosphoryloxypent-4-enoate is C=CCC(OP(=O)(OCC)OCC)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-diethoxyphosphoryloxypent-4-enoate?
The InChIKey is YHAMIEPQNJZTCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23O6P/c1-4-10-15(22-23(18,20-5-2)21-6-3)16(17)19-13-14-11-8-7-9-12-14/h4,7-9,11-12,15H,1,5-6,10,13H2,2-3H3.
What are the key properties of benzyl 2-diethoxyphosphoryloxypent-4-enoate?
benzyl 2-diethoxyphosphoryloxypent-4-enoate has a molecular weight of 342.33 g/mol, XLogP of 3.87, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-diethoxyphosphoryloxypent-4-enoate is sourced from PubChem (CID 102108572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).