CID 157105034

C6H11ClNaO3 — CID 157105034

IUPAC—
SMILESCCCC(=O)OOC(C)Cl.[Na]
InChIInChI=1S/C6H11ClO3.Na/c1-3-4-6(8)10-9-5(2)7;/h5H,3-4H2,1-2H3;
InChIKeyAGEWIMLYTSKOEI-UHFFFAOYSA-N
MW189.59 g/mol
LogP1.47
Rot. Bonds4

About CID 157105034

CID 157105034 (PubChem CID 157105034) has the molecular formula C6H11ClNaO3 and a molecular weight of 189.59 g/mol.

Molecular Properties

Compound NameCID 157105034
PubChem CID157105034
Molecular FormulaC6H11ClNaO3
Molecular Weight189.59 g/mol
Exact Mass189.03
IUPAC Name—
SMILESCCCC(=O)OOC(C)Cl.[Na]
InChIInChI=1S/C6H11ClO3.Na/c1-3-4-6(8)10-9-5(2)7;/h5H,3-4H2,1-2H3;
InChIKeyAGEWIMLYTSKOEI-UHFFFAOYSA-N
XLogP1.47
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.59
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

hexan-2-yl butaneperoxoate
CID 88922989
3-chlorobutyl butanoate
CID 11622436
carbonochloridoyl butaneperoxoate
CID 126720955
2-aminopropanoyl butaneperoxoate
CID 139674413
3-methylbutyl butaneperoxoate
CID 54566629
ethyl butaneperoxoate;zirconium
CID 159069953
dibutan-2-yl hexanediperoxoate
CID 137374497
[2-(2-methylpropanoylamino)acetyl] butaneperoxoate
CID 126720929
butan-2-yl octaneperoxoate
CID 151142810
chloro butanoate;silver
CID 175006777
1-bromoethyl butanoate
CID 21202083
butanoyl octaneperoxoate
CID 155389347

Frequently Asked Questions

What is the IUPAC name of CID 157105034?
The IUPAC name of CID 157105034 (CID 157105034) is not available.
What is the SMILES notation for CID 157105034?
The canonical SMILES for CID 157105034 is CCCC(=O)OOC(C)Cl.[Na].
What is the InChIKey of CID 157105034?
The InChIKey is AGEWIMLYTSKOEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11ClO3.Na/c1-3-4-6(8)10-9-5(2)7;/h5H,3-4H2,1-2H3;.
What are the key properties of CID 157105034?
CID 157105034 has a molecular weight of 189.59 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157105034 is sourced from PubChem (CID 157105034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).