propanoic acid;prop-1-en-2-olate

C9H17O5- — CID 172732515

IUPACpropanoic acid;prop-1-en-2-olate
SMILESC=C(C)[O-].CCC(=O)O.CCC(=O)O
InChIInChI=1S/2C3H6O2.C3H6O/c2*1-2-3(4)5;1-3(2)4/h2*2H2,1H3,(H,4,5);4H,1H2,2H3/p-1
InChIKeySAQLURGNVMQMBL-UHFFFAOYSA-M
MW205.23 g/mol
LogP0.84
Rot. Bonds2

About propanoic acid;prop-1-en-2-olate

propanoic acid;prop-1-en-2-olate (PubChem CID 172732515) has the molecular formula C9H17O5- and a molecular weight of 205.23 g/mol. Its IUPAC name is propanoic acid;prop-1-en-2-olate.

Molecular Properties

Compound Namepropanoic acid;prop-1-en-2-olate
PubChem CID172732515
Molecular FormulaC9H17O5-
Molecular Weight205.23 g/mol
Exact Mass205.11
IUPAC Namepropanoic acid;prop-1-en-2-olate
SMILESC=C(C)[O-].CCC(=O)O.CCC(=O)O
InChIInChI=1S/2C3H6O2.C3H6O/c2*1-2-3(4)5;1-3(2)4/h2*2H2,1H3,(H,4,5);4H,1H2,2H3/p-1
InChIKeySAQLURGNVMQMBL-UHFFFAOYSA-M
XLogP0.84
TPSA97.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.23
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

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CID 54601332
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CID 87066971
CID 87066971

Frequently Asked Questions

What is the IUPAC name of propanoic acid;prop-1-en-2-olate?
The IUPAC name of propanoic acid;prop-1-en-2-olate (CID 172732515) is propanoic acid;prop-1-en-2-olate.
What is the SMILES notation for propanoic acid;prop-1-en-2-olate?
The canonical SMILES for propanoic acid;prop-1-en-2-olate is C=C(C)[O-].CCC(=O)O.CCC(=O)O.
What is the InChIKey of propanoic acid;prop-1-en-2-olate?
The InChIKey is SAQLURGNVMQMBL-UHFFFAOYSA-M. The full InChI is InChI=1S/2C3H6O2.C3H6O/c2*1-2-3(4)5;1-3(2)4/h2*2H2,1H3,(H,4,5);4H,1H2,2H3/p-1.
What are the key properties of propanoic acid;prop-1-en-2-olate?
propanoic acid;prop-1-en-2-olate has a molecular weight of 205.23 g/mol, XLogP of 0.84, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propanoic acid;prop-1-en-2-olate is sourced from PubChem (CID 172732515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).