sodium (E)-4-chlorooct-6-enoate

C8H12ClNaO2 — CID 101279388

IUPACsodium (E)-4-chlorooct-6-enoate
SMILESC/C=C/CC(Cl)CCC(=O)[O-].[Na+]
InChIInChI=1S/C8H13ClO2.Na/c1-2-3-4-7(9)5-6-8(10)11;/h2-3,7H,4-6H2,1H3,(H,10,11);/q;+1/p-1/b3-2+;
InChIKeyILEWHTUXBCZDQZ-SQQVDAMQSA-M
MW198.62 g/mol
LogP-1.91
Rot. Bonds5

About sodium (E)-4-chlorooct-6-enoate

sodium (E)-4-chlorooct-6-enoate (PubChem CID 101279388) has the molecular formula C8H12ClNaO2 and a molecular weight of 198.62 g/mol. Its IUPAC name is sodium (E)-4-chlorooct-6-enoate.

Molecular Properties

Compound Namesodium (E)-4-chlorooct-6-enoate
PubChem CID101279388
Molecular FormulaC8H12ClNaO2
Molecular Weight198.62 g/mol
Exact Mass198.04
IUPAC Namesodium (E)-4-chlorooct-6-enoate
SMILESC/C=C/CC(Cl)CCC(=O)[O-].[Na+]
InChIInChI=1S/C8H13ClO2.Na/c1-2-3-4-7(9)5-6-8(10)11;/h2-3,7H,4-6H2,1H3,(H,10,11);/q;+1/p-1/b3-2+;
InChIKeyILEWHTUXBCZDQZ-SQQVDAMQSA-M
XLogP-1.91
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.62
LogP ≤ 5-1.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze sodium (E)-4-chlorooct-6-enoate 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

sodium (E)-4-chlorooct-5-enoate
CID 101279374
potassium 4-chloropentanoate
CID 162525089
potassium (E)-4-chlorooct-5-enoate
CID 101279434
barium(2+);bis(4-chlorooctadecanoate)
CID 101278140
1-chloropent-3-en-1-ol
CID 154207104
potassium (E)-6-chlorooct-3-enoate
CID 101279422
copper(1+);4-methylpentanoate
CID 159345928
disodium;butanedioate;methanol
CID 160588999
calcium bis(3-[2-[[(E)-2-hydroxyhex-4-enyl]amino]ethylamino]propanoate)
CID 101284211
tetrasodium;2-aminopentanedioate;diacetate
CID 18668480
disodium;(2S)-2-hydroxypentanedioate
CID 56845267
tetrasodium;4-[(3-carboxylato-1-oxidopropyl)amino]-4-oxidobutanoate
CID 14009399

Frequently Asked Questions

What is the IUPAC name of sodium (E)-4-chlorooct-6-enoate?
The IUPAC name of sodium (E)-4-chlorooct-6-enoate (CID 101279388) is sodium (E)-4-chlorooct-6-enoate.
What is the SMILES notation for sodium (E)-4-chlorooct-6-enoate?
The canonical SMILES for sodium (E)-4-chlorooct-6-enoate is C/C=C/CC(Cl)CCC(=O)[O-].[Na+].
What is the InChIKey of sodium (E)-4-chlorooct-6-enoate?
The InChIKey is ILEWHTUXBCZDQZ-SQQVDAMQSA-M. The full InChI is InChI=1S/C8H13ClO2.Na/c1-2-3-4-7(9)5-6-8(10)11;/h2-3,7H,4-6H2,1H3,(H,10,11);/q;+1/p-1/b3-2+;.
What are the key properties of sodium (E)-4-chlorooct-6-enoate?
sodium (E)-4-chlorooct-6-enoate has a molecular weight of 198.62 g/mol, XLogP of -1.91, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (E)-4-chlorooct-6-enoate is sourced from PubChem (CID 101279388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).