sodium (E)-4-chlorooct-5-enoate

C8H12ClNaO2 — CID 101279374

IUPACsodium (E)-4-chlorooct-5-enoate
SMILESCC/C=C/C(Cl)CCC(=O)[O-].[Na+]
InChIInChI=1S/C8H13ClO2.Na/c1-2-3-4-7(9)5-6-8(10)11;/h3-4,7H,2,5-6H2,1H3,(H,10,11);/q;+1/p-1/b4-3+;
InChIKeyUYWODSFOKNDZAQ-BJILWQEISA-M
MW198.62 g/mol
LogP-1.91
Rot. Bonds5

About sodium (E)-4-chlorooct-5-enoate

sodium (E)-4-chlorooct-5-enoate (PubChem CID 101279374) has the molecular formula C8H12ClNaO2 and a molecular weight of 198.62 g/mol. Its IUPAC name is sodium (E)-4-chlorooct-5-enoate.

Molecular Properties

Compound Namesodium (E)-4-chlorooct-5-enoate
PubChem CID101279374
Molecular FormulaC8H12ClNaO2
Molecular Weight198.62 g/mol
Exact Mass198.04
IUPAC Namesodium (E)-4-chlorooct-5-enoate
SMILESCC/C=C/C(Cl)CCC(=O)[O-].[Na+]
InChIInChI=1S/C8H13ClO2.Na/c1-2-3-4-7(9)5-6-8(10)11;/h3-4,7H,2,5-6H2,1H3,(H,10,11);/q;+1/p-1/b4-3+;
InChIKeyUYWODSFOKNDZAQ-BJILWQEISA-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'}

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Related Compounds

potassium (E)-4-chlorooct-5-enoate
CID 101279434
sodium (E)-4-chlorooct-6-enoate
CID 101279388
potassium 4-chloropentanoate
CID 162525089
(Z)-1,2-dichlorohex-3-ene
CID 142932239
2-[(E)-but-1-enyl]butanedioate
CID 23198248
1-chloropent-2-en-1-ol
CID 141457215
tetrakis(4-ethylhexanoate);tin(4+)
CID 161046368
sodium;chloroform;octadecanoate
CID 135326367
sodium 4-fluoroheptanoate
CID 101279242
disodium;butanedioate;ethanol
CID 86659235
barium(2+);bis(4-chlorooctadecanoate)
CID 101278140
sodium (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
CID 71480316

Frequently Asked Questions

What is the IUPAC name of sodium (E)-4-chlorooct-5-enoate?
The IUPAC name of sodium (E)-4-chlorooct-5-enoate (CID 101279374) is sodium (E)-4-chlorooct-5-enoate.
What is the SMILES notation for sodium (E)-4-chlorooct-5-enoate?
The canonical SMILES for sodium (E)-4-chlorooct-5-enoate is CC/C=C/C(Cl)CCC(=O)[O-].[Na+].
What is the InChIKey of sodium (E)-4-chlorooct-5-enoate?
The InChIKey is UYWODSFOKNDZAQ-BJILWQEISA-M. The full InChI is InChI=1S/C8H13ClO2.Na/c1-2-3-4-7(9)5-6-8(10)11;/h3-4,7H,2,5-6H2,1H3,(H,10,11);/q;+1/p-1/b4-3+;.
What are the key properties of sodium (E)-4-chlorooct-5-enoate?
sodium (E)-4-chlorooct-5-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-5-enoate is sourced from PubChem (CID 101279374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).