sodium 2,2,3,3,4-pentachlorooctadecanoate

C18H30Cl5NaO2 — CID 170848829

IUPACsodium 2,2,3,3,4-pentachlorooctadecanoate
SMILESCCCCCCCCCCCCCCC(Cl)C(Cl)(Cl)C(Cl)(Cl)C(=O)[O-].[Na+]
InChIInChI=1S/C18H31Cl5O2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(19)17(20,21)18(22,23)16(24)25;/h15H,2-14H2,1H3,(H,24,25);/q;+1/p-1
InChIKeyJWUDCNLOQQUQSH-UHFFFAOYSA-M
MW478.69 g/mol
LogP3.79
Rot. Bonds16

About sodium 2,2,3,3,4-pentachlorooctadecanoate

sodium 2,2,3,3,4-pentachlorooctadecanoate (PubChem CID 170848829) has the molecular formula C18H30Cl5NaO2 and a molecular weight of 478.69 g/mol. Its IUPAC name is sodium 2,2,3,3,4-pentachlorooctadecanoate.

Molecular Properties

Compound Namesodium 2,2,3,3,4-pentachlorooctadecanoate
PubChem CID170848829
Molecular FormulaC18H30Cl5NaO2
Molecular Weight478.69 g/mol
Exact Mass476.06
IUPAC Namesodium 2,2,3,3,4-pentachlorooctadecanoate
SMILESCCCCCCCCCCCCCCC(Cl)C(Cl)(Cl)C(Cl)(Cl)C(=O)[O-].[Na+]
InChIInChI=1S/C18H31Cl5O2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(19)17(20,21)18(22,23)16(24)25;/h15H,2-14H2,1H3,(H,24,25);/q;+1/p-1
InChIKeyJWUDCNLOQQUQSH-UHFFFAOYSA-M
XLogP3.79
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.69
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2,3,3,4-pentachlorooctadecanoic acid
CID 54294566
calcium bis(2,3-dichloro-2-phenyloctadecanoate)
CID 158890441
dilithium bis(2,2,3,3-tetrachlorodecanoate)
CID 139933236
2,2,3,3,4,4,5-heptachlorodecan-1-ol
CID 141280857
disodium;2-undecylpropanedioate
CID 139411931
2,2,3-trichloroheptane-1,1,1-triol
CID 118276338
1,1,2-trichlorooctan-1-amine
CID 122585426
potassium;sodium;2-methyl-2-octan-2-ylpropanedioate
CID 139411583
3-chloro-2,2-dimethylhexadecane
CID 63461295
hexane-1,1-diol carbonate
CID 22286932
potassium;sodium;2-octylpropanedioate
CID 139411906
sodium;chloroform;octadecanoate
CID 135326367

Frequently Asked Questions

What is the IUPAC name of sodium 2,2,3,3,4-pentachlorooctadecanoate?
The IUPAC name of sodium 2,2,3,3,4-pentachlorooctadecanoate (CID 170848829) is sodium 2,2,3,3,4-pentachlorooctadecanoate.
What is the SMILES notation for sodium 2,2,3,3,4-pentachlorooctadecanoate?
The canonical SMILES for sodium 2,2,3,3,4-pentachlorooctadecanoate is CCCCCCCCCCCCCCC(Cl)C(Cl)(Cl)C(Cl)(Cl)C(=O)[O-].[Na+].
What is the InChIKey of sodium 2,2,3,3,4-pentachlorooctadecanoate?
The InChIKey is JWUDCNLOQQUQSH-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H31Cl5O2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(19)17(20,21)18(22,23)16(24)25;/h15H,2-14H2,1H3,(H,24,25);/q;+1/p-1.
What are the key properties of sodium 2,2,3,3,4-pentachlorooctadecanoate?
sodium 2,2,3,3,4-pentachlorooctadecanoate has a molecular weight of 478.69 g/mol, XLogP of 3.79, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,2,3,3,4-pentachlorooctadecanoate is sourced from PubChem (CID 170848829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).