sodium;hydride;3-oxopropyl acetate

C5H9NaO3 — CID 173250842

IUPACsodium;hydride;3-oxopropyl acetate
SMILESCC(=O)OCCC=O.[H-].[Na+]
InChIInChI=1S/C5H8O3.Na.H/c1-5(7)8-4-2-3-6;;/h3H,2,4H2,1H3;;/q;+1;-1
InChIKeyPEMKWIBBLFKUIC-UHFFFAOYSA-N
MW140.11 g/mol
LogP-2.74
Rot. Bonds3

About sodium;hydride;3-oxopropyl acetate

sodium;hydride;3-oxopropyl acetate (PubChem CID 173250842) has the molecular formula C5H9NaO3 and a molecular weight of 140.11 g/mol. Its IUPAC name is sodium;hydride;3-oxopropyl acetate.

Molecular Properties

Compound Namesodium;hydride;3-oxopropyl acetate
PubChem CID173250842
Molecular FormulaC5H9NaO3
Molecular Weight140.11 g/mol
Exact Mass140.04
IUPAC Namesodium;hydride;3-oxopropyl acetate
SMILESCC(=O)OCCC=O.[H-].[Na+]
InChIInChI=1S/C5H8O3.Na.H/c1-5(7)8-4-2-3-6;;/h3H,2,4H2,1H3;;/q;+1;-1
InChIKeyPEMKWIBBLFKUIC-UHFFFAOYSA-N
XLogP-2.74
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.11
LogP ≤ 5-2.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methoxypropanamide;3-oxopropyl acetate
CID 87408410
3,7-dioxoheptyl acetate
CID 174793322
pent-3-enyl acetate
CID 54089070
3-oxopropyl 2-hydroxypropanoate
CID 154189080
[(3E,5E)-4,5-diacetyl-8-acetyloxyocta-3,5-dienyl] acetate
CID 135006269
[(E)-5-acetyloxy-4-methylpent-3-enyl] acetate
CID 11310159
(E)-5-acetyloxypent-2-enoic acid
CID 19026157
2-acetyloxyethyl acetate;buta-1,3-diene
CID 87510767
2-acetyloxyethyl 5-acetyloxy-2-methylpent-2-enoate
CID 157306081
4-O-(2-methoxyethyl) 1-O-(3-oxopropyl) butanedioate
CID 144983599
acetic acid;[(Z)-hex-3-enyl] acetate
CID 87304527
3-oxopropyl 5-methyl-2-methylidene-4-oxohex-5-enoate
CID 90974332

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;3-oxopropyl acetate?
The IUPAC name of sodium;hydride;3-oxopropyl acetate (CID 173250842) is sodium;hydride;3-oxopropyl acetate.
What is the SMILES notation for sodium;hydride;3-oxopropyl acetate?
The canonical SMILES for sodium;hydride;3-oxopropyl acetate is CC(=O)OCCC=O.[H-].[Na+].
What is the InChIKey of sodium;hydride;3-oxopropyl acetate?
The InChIKey is PEMKWIBBLFKUIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O3.Na.H/c1-5(7)8-4-2-3-6;;/h3H,2,4H2,1H3;;/q;+1;-1.
What are the key properties of sodium;hydride;3-oxopropyl acetate?
sodium;hydride;3-oxopropyl acetate has a molecular weight of 140.11 g/mol, XLogP of -2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;3-oxopropyl acetate is sourced from PubChem (CID 173250842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).