sodium 13-methyltetradecanoate

C15H29NaO2 — CID 44515571

IUPACsodium 13-methyltetradecanoate
SMILESCC(C)CCCCCCCCCCCC(=O)[O-].[Na+]
InChIInChI=1S/C15H30O2.Na/c1-14(2)12-10-8-6-4-3-5-7-9-11-13-15(16)17;/h14H,3-13H2,1-2H3,(H,16,17);/q;+1/p-1
InChIKeyNTLZCTYUYIPTNS-UHFFFAOYSA-M
MW264.38 g/mol
LogP0.69
Rot. Bonds12

About sodium 13-methyltetradecanoate

sodium 13-methyltetradecanoate (PubChem CID 44515571) has the molecular formula C15H29NaO2 and a molecular weight of 264.38 g/mol. Its IUPAC name is sodium 13-methyltetradecanoate.

Molecular Properties

Compound Namesodium 13-methyltetradecanoate
PubChem CID44515571
Molecular FormulaC15H29NaO2
Molecular Weight264.38 g/mol
Exact Mass264.21
IUPAC Namesodium 13-methyltetradecanoate
SMILESCC(C)CCCCCCCCCCCC(=O)[O-].[Na+]
InChIInChI=1S/C15H30O2.Na/c1-14(2)12-10-8-6-4-3-5-7-9-11-13-15(16)17;/h14H,3-13H2,1-2H3,(H,16,17);/q;+1/p-1
InChIKeyNTLZCTYUYIPTNS-UHFFFAOYSA-M
XLogP0.69
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.38
LogP ≤ 50.69
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

tetrakis(7-methyloctanoate);zirconium(4+)
CID 57346765
calcium bis(16-methylheptadecanoate)
CID 6453880
6-methylheptanoate;rubidium(1+)
CID 88757744
tris(6-methylheptanoate);terbium(3+)
CID 175061376
mercury(1+);6-methylheptanoate
CID 175025687
sodium 5-methylhexanoate
CID 58914873
antimony(3+);decanoate;bis(6-methylheptanoate)
CID 20517200
calcium;7,7-dimethyloctanoate;7-methyloctanoate
CID 56843801
bis(6-methylheptanoate);nickel(2+);triethylalumane
CID 175103404
7-hydroxyoctanoate
CID 20848985
hexylazanium;16-methylheptadecanoate
CID 154824431
2-hydroxypropyl(trimethyl)azanium;8-methylnonanoate
CID 86734985

Frequently Asked Questions

What is the IUPAC name of sodium 13-methyltetradecanoate?
The IUPAC name of sodium 13-methyltetradecanoate (CID 44515571) is sodium 13-methyltetradecanoate.
What is the SMILES notation for sodium 13-methyltetradecanoate?
The canonical SMILES for sodium 13-methyltetradecanoate is CC(C)CCCCCCCCCCCC(=O)[O-].[Na+].
What is the InChIKey of sodium 13-methyltetradecanoate?
The InChIKey is NTLZCTYUYIPTNS-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H30O2.Na/c1-14(2)12-10-8-6-4-3-5-7-9-11-13-15(16)17;/h14H,3-13H2,1-2H3,(H,16,17);/q;+1/p-1.
What are the key properties of sodium 13-methyltetradecanoate?
sodium 13-methyltetradecanoate has a molecular weight of 264.38 g/mol, XLogP of 0.69, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 13-methyltetradecanoate is sourced from PubChem (CID 44515571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).