(3-ethoxy-3-oxopropylidene)-(hydroxymethyl)-oxidophosphanium

C6H11O4P — CID 141215380

IUPAC(3-ethoxy-3-oxopropylidene)-(hydroxymethyl)-oxidophosphanium
SMILESCCOC(=O)CC=[P+]([O-])CO
InChIInChI=1S/C6H11O4P/c1-2-10-6(8)3-4-11(9)5-7/h4,7H,2-3,5H2,1H3
InChIKeyQMNBXHQUQRZFSF-UHFFFAOYSA-N
MW178.12 g/mol
LogP-0.55
Rot. Bonds4

About (3-ethoxy-3-oxopropylidene)-(hydroxymethyl)-oxidophosphanium

(3-ethoxy-3-oxopropylidene)-(hydroxymethyl)-oxidophosphanium (PubChem CID 141215380) has the molecular formula C6H11O4P and a molecular weight of 178.12 g/mol. Its IUPAC name is (3-ethoxy-3-oxopropylidene)-(hydroxymethyl)-oxidophosphanium.

Molecular Properties

Compound Name(3-ethoxy-3-oxopropylidene)-(hydroxymethyl)-oxidophosphanium
PubChem CID141215380
Molecular FormulaC6H11O4P
Molecular Weight178.12 g/mol
Exact Mass178.04
IUPAC Name(3-ethoxy-3-oxopropylidene)-(hydroxymethyl)-oxidophosphanium
SMILESCCOC(=O)CC=[P+]([O-])CO
InChIInChI=1S/C6H11O4P/c1-2-10-6(8)3-4-11(9)5-7/h4,7H,2-3,5H2,1H3
InChIKeyQMNBXHQUQRZFSF-UHFFFAOYSA-N
XLogP-0.55
TPSA69.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.12
LogP ≤ 5-0.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (Z)-4-hydroxybut-3-enoate
CID 173168664
alumane;ethyl 3-oxopropanoate
CID 173333802
potassium;ethyl 3-oxopropanoate;hydride
CID 174389655
diethyl propanedioate;ethane
CID 123991095
CID 136749907
CID 136749907
ethyl (E)-5-oxohex-3-enoate
CID 15568425
ethyl hept-3-enoate
CID 533698
ethyl (Z)-5-oxopent-3-enoate
CID 89203017
barium(2+);ethyl 2-hydroxyacetate;hydride
CID 173419911
ethanol;ethyl 2-aminoacetate
CID 174720999
ethyl 3-hydroxypropanoate
CID 160663371
potassium;ethyl 2-hydroxyacetate;hydride
CID 174939573

Frequently Asked Questions

What is the IUPAC name of (3-ethoxy-3-oxopropylidene)-(hydroxymethyl)-oxidophosphanium?
The IUPAC name of (3-ethoxy-3-oxopropylidene)-(hydroxymethyl)-oxidophosphanium (CID 141215380) is (3-ethoxy-3-oxopropylidene)-(hydroxymethyl)-oxidophosphanium.
What is the SMILES notation for (3-ethoxy-3-oxopropylidene)-(hydroxymethyl)-oxidophosphanium?
The canonical SMILES for (3-ethoxy-3-oxopropylidene)-(hydroxymethyl)-oxidophosphanium is CCOC(=O)CC=[P+]([O-])CO.
What is the InChIKey of (3-ethoxy-3-oxopropylidene)-(hydroxymethyl)-oxidophosphanium?
The InChIKey is QMNBXHQUQRZFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11O4P/c1-2-10-6(8)3-4-11(9)5-7/h4,7H,2-3,5H2,1H3.
What are the key properties of (3-ethoxy-3-oxopropylidene)-(hydroxymethyl)-oxidophosphanium?
(3-ethoxy-3-oxopropylidene)-(hydroxymethyl)-oxidophosphanium has a molecular weight of 178.12 g/mol, XLogP of -0.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethoxy-3-oxopropylidene)-(hydroxymethyl)-oxidophosphanium is sourced from PubChem (CID 141215380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).