sodium 3,7,11-trimethyldodecanoate

C15H29NaO2 — CID 23693334

IUPACsodium 3,7,11-trimethyldodecanoate
SMILESCC(C)CCCC(C)CCCC(C)CC(=O)[O-].[Na+]
InChIInChI=1S/C15H30O2.Na/c1-12(2)7-5-8-13(3)9-6-10-14(4)11-15(16)17;/h12-14H,5-11H2,1-4H3,(H,16,17);/q;+1/p-1
InChIKeyNUEPCQRKZOOQMS-UHFFFAOYSA-M
MW264.38 g/mol
LogP0.40
Rot. Bonds10

About sodium 3,7,11-trimethyldodecanoate

sodium 3,7,11-trimethyldodecanoate (PubChem CID 23693334) has the molecular formula C15H29NaO2 and a molecular weight of 264.38 g/mol. Its IUPAC name is sodium 3,7,11-trimethyldodecanoate.

Molecular Properties

Compound Namesodium 3,7,11-trimethyldodecanoate
PubChem CID23693334
Molecular FormulaC15H29NaO2
Molecular Weight264.38 g/mol
Exact Mass264.21
IUPAC Namesodium 3,7,11-trimethyldodecanoate
SMILESCC(C)CCCC(C)CCCC(C)CC(=O)[O-].[Na+]
InChIInChI=1S/C15H30O2.Na/c1-12(2)7-5-8-13(3)9-6-10-14(4)11-15(16)17;/h12-14H,5-11H2,1-4H3,(H,16,17);/q;+1/p-1
InChIKeyNUEPCQRKZOOQMS-UHFFFAOYSA-M
XLogP0.40
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.38
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

16-hydroxy-3,7,11,15-tetramethylhexadecanoate
CID 86290131
sodium 5-methylhexanoate
CID 58914873
3-methylhexanoate
CID 22322574
2-hydroxypropyl 3,7,11,15-tetramethylhexadecanoate
CID 166695343
sodium (3S)-4-hydroxy-3-methylbutanoate
CID 174528120
sodium 13-methyltetradecanoate
CID 44515571
2,5,9,13-tetramethyltetradecane
CID 58292409
(5R,9R)-5,9,13-trimethyltetradecanoyl chloride
CID 118035354
3,7-dimethyloctan-1-ol
CID 7792
(2S,6S)-6,10-dimethylundecan-2-ol
CID 92938997
(2R,6R,10R)-2,6,10,14-tetramethylpentadecan-1-ol
CID 170847769
tris(6-methylheptanoate);terbium(3+)
CID 175061376

Frequently Asked Questions

What is the IUPAC name of sodium 3,7,11-trimethyldodecanoate?
The IUPAC name of sodium 3,7,11-trimethyldodecanoate (CID 23693334) is sodium 3,7,11-trimethyldodecanoate.
What is the SMILES notation for sodium 3,7,11-trimethyldodecanoate?
The canonical SMILES for sodium 3,7,11-trimethyldodecanoate is CC(C)CCCC(C)CCCC(C)CC(=O)[O-].[Na+].
What is the InChIKey of sodium 3,7,11-trimethyldodecanoate?
The InChIKey is NUEPCQRKZOOQMS-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H30O2.Na/c1-12(2)7-5-8-13(3)9-6-10-14(4)11-15(16)17;/h12-14H,5-11H2,1-4H3,(H,16,17);/q;+1/p-1.
What are the key properties of sodium 3,7,11-trimethyldodecanoate?
sodium 3,7,11-trimethyldodecanoate has a molecular weight of 264.38 g/mol, XLogP of 0.40, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3,7,11-trimethyldodecanoate is sourced from PubChem (CID 23693334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).