sodium 2-hydroxypropyl cyclopenta-2,4-diene-1-carboxylate

C9H11NaO3 — CID 71361794

IUPACsodium 2-hydroxypropyl cyclopenta-2,4-diene-1-carboxylate
SMILESCC(O)COC(=O)[c-]1cccc1.[Na+]
InChIInChI=1S/C9H11O3.Na/c1-7(10)6-12-9(11)8-4-2-3-5-8;/h2-5,7,10H,6H2,1H3;/q-1;+1
InChIKeyHYAPWOVTWADOTM-UHFFFAOYSA-N
MW190.17 g/mol
LogP-2.05
Rot. Bonds3

About sodium 2-hydroxypropyl cyclopenta-2,4-diene-1-carboxylate

sodium 2-hydroxypropyl cyclopenta-2,4-diene-1-carboxylate (PubChem CID 71361794) has the molecular formula C9H11NaO3 and a molecular weight of 190.17 g/mol. Its IUPAC name is sodium 2-hydroxypropyl cyclopenta-2,4-diene-1-carboxylate.

Molecular Properties

Compound Namesodium 2-hydroxypropyl cyclopenta-2,4-diene-1-carboxylate
PubChem CID71361794
Molecular FormulaC9H11NaO3
Molecular Weight190.17 g/mol
Exact Mass190.06
IUPAC Namesodium 2-hydroxypropyl cyclopenta-2,4-diene-1-carboxylate
SMILESCC(O)COC(=O)[c-]1cccc1.[Na+]
InChIInChI=1S/C9H11O3.Na/c1-7(10)6-12-9(11)8-4-2-3-5-8;/h2-5,7,10H,6H2,1H3;/q-1;+1
InChIKeyHYAPWOVTWADOTM-UHFFFAOYSA-N
XLogP-2.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.17
LogP ≤ 5-2.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze sodium 2-hydroxypropyl cyclopenta-2,4-diene-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-hydroxypropyl acetate;mercury
CID 174858394
2-hydroxypropyl 2-methylpropyl carbonate
CID 118462000
ethanol;2-hydroxypropyl acetate
CID 88717262
2-hydroxypropoxycarbonyl(trimethyl)azanium
CID 175444209
hexakis(2-hydroxypropyl methyl carbonate);methane;hexakis(yttrium)
CID 157481977
bis[2-(2-hydroxypropoxy)ethyl] carbonate
CID 141093104
1-O-(2-hydroxypropyl) 4-O-methyl 2,3-dimethylbutanedioate
CID 155641970
3-(2-hydroxypropoxy)-3-oxopropanoic acid
CID 58952816
N,N-dimethylmethanamine;2-hydroxypropyl acetate;hydrochloride
CID 173444949
2-hydroxypropyl 4-methylhexanoate
CID 21247511
2-hydroxypropyl acetate;methoxyperoxymethane
CID 87580480
cyclopenta-2,4-diene-1-carboxylic acid;iron;methyl cyclopenta-2,4-diene-1-carboxylate
CID 169407960

Frequently Asked Questions

What is the IUPAC name of sodium 2-hydroxypropyl cyclopenta-2,4-diene-1-carboxylate?
The IUPAC name of sodium 2-hydroxypropyl cyclopenta-2,4-diene-1-carboxylate (CID 71361794) is sodium 2-hydroxypropyl cyclopenta-2,4-diene-1-carboxylate.
What is the SMILES notation for sodium 2-hydroxypropyl cyclopenta-2,4-diene-1-carboxylate?
The canonical SMILES for sodium 2-hydroxypropyl cyclopenta-2,4-diene-1-carboxylate is CC(O)COC(=O)[c-]1cccc1.[Na+].
What is the InChIKey of sodium 2-hydroxypropyl cyclopenta-2,4-diene-1-carboxylate?
The InChIKey is HYAPWOVTWADOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11O3.Na/c1-7(10)6-12-9(11)8-4-2-3-5-8;/h2-5,7,10H,6H2,1H3;/q-1;+1.
What are the key properties of sodium 2-hydroxypropyl cyclopenta-2,4-diene-1-carboxylate?
sodium 2-hydroxypropyl cyclopenta-2,4-diene-1-carboxylate has a molecular weight of 190.17 g/mol, XLogP of -2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-hydroxypropyl cyclopenta-2,4-diene-1-carboxylate is sourced from PubChem (CID 71361794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).