sodium 16-methylheptadecanoate

C18H35NaO2 — CID 23668820

IUPACsodium 16-methylheptadecanoate
SMILESCC(C)CCCCCCCCCCCCCCC(=O)[O-].[Na+]
InChIInChI=1S/C18H36O2.Na/c1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20;/h17H,3-16H2,1-2H3,(H,19,20);/q;+1/p-1
InChIKeyFRHNXUKHAUWMOQ-UHFFFAOYSA-M
MW306.47 g/mol
LogP1.86
Rot. Bonds15

About sodium 16-methylheptadecanoate

sodium 16-methylheptadecanoate (PubChem CID 23668820) has the molecular formula C18H35NaO2 and a molecular weight of 306.47 g/mol. Its IUPAC name is sodium 16-methylheptadecanoate.

Molecular Properties

Compound Namesodium 16-methylheptadecanoate
PubChem CID23668820
Molecular FormulaC18H35NaO2
Molecular Weight306.47 g/mol
Exact Mass306.25
IUPAC Namesodium 16-methylheptadecanoate
SMILESCC(C)CCCCCCCCCCCCCCC(=O)[O-].[Na+]
InChIInChI=1S/C18H36O2.Na/c1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20;/h17H,3-16H2,1-2H3,(H,19,20);/q;+1/p-1
InChIKeyFRHNXUKHAUWMOQ-UHFFFAOYSA-M
XLogP1.86
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.47
LogP ≤ 51.86
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

Phytanic Acid
CID 26840
Sodium Stearate
CID 2724691
Octadecanoate
CID 3033836
Pristanic acid
CID 123929
Sodium Palmitate
CID 2735111
14-Methylpentadecanoic acid
CID 36247
16-Methylheptadecanoic Acid
CID 21859
2-Hexyldecanoic acid
CID 32912
Isotetradecanoic acid
CID 520298
13-Methyltetradecanoic Acid
CID 151014
8-Methylnonanoic acid
CID 111470
Calcium neodecanoate
CID 118984397

Frequently Asked Questions

What is the IUPAC name of sodium 16-methylheptadecanoate?
The IUPAC name of sodium 16-methylheptadecanoate (CID 23668820) is sodium 16-methylheptadecanoate.
What is the SMILES notation for sodium 16-methylheptadecanoate?
The canonical SMILES for sodium 16-methylheptadecanoate is CC(C)CCCCCCCCCCCCCCC(=O)[O-].[Na+].
What is the InChIKey of sodium 16-methylheptadecanoate?
The InChIKey is FRHNXUKHAUWMOQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H36O2.Na/c1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20;/h17H,3-16H2,1-2H3,(H,19,20);/q;+1/p-1.
What are the key properties of sodium 16-methylheptadecanoate?
sodium 16-methylheptadecanoate has a molecular weight of 306.47 g/mol, XLogP of 1.86, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 16-methylheptadecanoate is sourced from PubChem (CID 23668820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).