ethyl 2-[[ethoxy(2-methylpropyl)phosphoryl]methyl]but-2-enoate

C13H25O4P — CID 54351601

IUPACethyl 2-[[ethoxy(2-methylpropyl)phosphoryl]methyl]but-2-enoate
SMILESCC=C(CP(=O)(CC(C)C)OCC)C(=O)OCC
InChIInChI=1S/C13H25O4P/c1-6-12(13(14)16-7-2)10-18(15,17-8-3)9-11(4)5/h6,11H,7-10H2,1-5H3
InChIKeyUGEATWUUPXECME-UHFFFAOYSA-N
MW276.31 g/mol
LogP3.47
Rot. Bonds8

About ethyl 2-[[ethoxy(2-methylpropyl)phosphoryl]methyl]but-2-enoate

ethyl 2-[[ethoxy(2-methylpropyl)phosphoryl]methyl]but-2-enoate (PubChem CID 54351601) has the molecular formula C13H25O4P and a molecular weight of 276.31 g/mol. Its IUPAC name is ethyl 2-[[ethoxy(2-methylpropyl)phosphoryl]methyl]but-2-enoate.

Molecular Properties

Compound Nameethyl 2-[[ethoxy(2-methylpropyl)phosphoryl]methyl]but-2-enoate
PubChem CID54351601
Molecular FormulaC13H25O4P
Molecular Weight276.31 g/mol
Exact Mass276.15
IUPAC Nameethyl 2-[[ethoxy(2-methylpropyl)phosphoryl]methyl]but-2-enoate
SMILESCC=C(CP(=O)(CC(C)C)OCC)C(=O)OCC
InChIInChI=1S/C13H25O4P/c1-6-12(13(14)16-7-2)10-18(15,17-8-3)9-11(4)5/h6,11H,7-10H2,1-5H3
InChIKeyUGEATWUUPXECME-UHFFFAOYSA-N
XLogP3.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

ethyl (Z)-2-[[ethoxy(2-methylpropyl)phosphoryl]methyl]-5-methylhex-2-enoate
CID 15735564
ethyl (Z)-6-(dimethylamino)-2-[[ethoxy(2-methylpropyl)phosphoryl]methyl]hex-2-enoate
CID 15735633
ethyl 6-(2-amino-3-methoxy-3-oxopropyl)sulfanyl-2-[[ethoxy(2-methylpropyl)phosphoryl]methyl]hex-2-enoate
CID 54216895
ethyl (E)-2-(bromomethyl)but-2-enoate
CID 10910713
triethyl pent-3-ene-1,1,3-tricarboxylate
CID 71335768
carbonic acid;bis(diethyl 2-ethylidenebutanedioate)
CID 175387869
ethyl (Z)-2-[[cyclohexylmethyl(ethoxy)phosphoryl]methyl]-3-cyclopropylprop-2-enoate
CID 15735578
diethyl (2Z)-2-ethylidenebutanedioate
CID 6377105
ethyl 2-(ethoxymethylidene)-4-methylpentanoate
CID 154330552
ethyl (E)-2-ethynylbut-2-enoate
CID 5365511
ethyl 2-[methyl(2-methylpropyl)amino]-2-oxoacetate
CID 60895382
diethyl 2-(3-methylbutylidene)butanedioate
CID 87709740

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[ethoxy(2-methylpropyl)phosphoryl]methyl]but-2-enoate?
The IUPAC name of ethyl 2-[[ethoxy(2-methylpropyl)phosphoryl]methyl]but-2-enoate (CID 54351601) is ethyl 2-[[ethoxy(2-methylpropyl)phosphoryl]methyl]but-2-enoate.
What is the SMILES notation for ethyl 2-[[ethoxy(2-methylpropyl)phosphoryl]methyl]but-2-enoate?
The canonical SMILES for ethyl 2-[[ethoxy(2-methylpropyl)phosphoryl]methyl]but-2-enoate is CC=C(CP(=O)(CC(C)C)OCC)C(=O)OCC.
What is the InChIKey of ethyl 2-[[ethoxy(2-methylpropyl)phosphoryl]methyl]but-2-enoate?
The InChIKey is UGEATWUUPXECME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25O4P/c1-6-12(13(14)16-7-2)10-18(15,17-8-3)9-11(4)5/h6,11H,7-10H2,1-5H3.
What are the key properties of ethyl 2-[[ethoxy(2-methylpropyl)phosphoryl]methyl]but-2-enoate?
ethyl 2-[[ethoxy(2-methylpropyl)phosphoryl]methyl]but-2-enoate has a molecular weight of 276.31 g/mol, XLogP of 3.47, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[ethoxy(2-methylpropyl)phosphoryl]methyl]but-2-enoate is sourced from PubChem (CID 54351601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).