sodium hentriacontanoate

C31H61NaO2 — CID 139987799

IUPACsodium hentriacontanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)[O-].[Na+]
InChIInChI=1S/C31H62O2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31(32)33;/h2-30H2,1H3,(H,32,33);/q;+1/p-1
InChIKeyHQNVRPJLRFEPRF-UHFFFAOYSA-M
MW488.82 g/mol
LogP7.07
Rot. Bonds29

About sodium hentriacontanoate

sodium hentriacontanoate (PubChem CID 139987799) has the molecular formula C31H61NaO2 and a molecular weight of 488.82 g/mol. Its IUPAC name is sodium hentriacontanoate.

Molecular Properties

Compound Namesodium hentriacontanoate
PubChem CID139987799
Molecular FormulaC31H61NaO2
Molecular Weight488.82 g/mol
Exact Mass488.46
IUPAC Namesodium hentriacontanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)[O-].[Na+]
InChIInChI=1S/C31H62O2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31(32)33;/h2-30H2,1H3,(H,32,33);/q;+1/p-1
InChIKeyHQNVRPJLRFEPRF-UHFFFAOYSA-M
XLogP7.07
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds29
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.82
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Palmitic Acid
CID 985
Stearic Acid
CID 5281
Docosanoic Acid
CID 8215
Heptadecanoic Acid
CID 10465
Methyl Palmitate
CID 8181
Dibutyl Sebacate
CID 7986
Methyl Laurate
CID 8139
Methyl Decanoate
CID 8050
Hexacosanoic Acid
CID 10469
Eicosanoic Acid
CID 10467
Dibutyltin dilaurate
CID 16682738
Methyl Octanoate
CID 8091

Frequently Asked Questions

What is the IUPAC name of sodium hentriacontanoate?
The IUPAC name of sodium hentriacontanoate (CID 139987799) is sodium hentriacontanoate.
What is the SMILES notation for sodium hentriacontanoate?
The canonical SMILES for sodium hentriacontanoate is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)[O-].[Na+].
What is the InChIKey of sodium hentriacontanoate?
The InChIKey is HQNVRPJLRFEPRF-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H62O2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31(32)33;/h2-30H2,1H3,(H,32,33);/q;+1/p-1.
What are the key properties of sodium hentriacontanoate?
sodium hentriacontanoate has a molecular weight of 488.82 g/mol, XLogP of 7.07, 29 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium hentriacontanoate is sourced from PubChem (CID 139987799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).