3,5,5-triethylheptanoic acid

C13H26O2 — CID 545359

IUPAC3,5,5-triethylheptanoic acid
SMILESCCC(CC(=O)O)CC(CC)(CC)CC
InChIInChI=1S/C13H26O2/c1-5-11(9-12(14)15)10-13(6-2,7-3)8-4/h11H,5-10H2,1-4H3,(H,14,15)
InChIKeyNIUUEKXMFOPFOD-UHFFFAOYSA-N
MW214.35 g/mol
LogP4.09
Rot. Bonds8

About 3,5,5-triethylheptanoic acid

3,5,5-triethylheptanoic acid (PubChem CID 545359) has the molecular formula C13H26O2 and a molecular weight of 214.35 g/mol. Its IUPAC name is 3,5,5-triethylheptanoic acid.

Molecular Properties

Compound Name3,5,5-triethylheptanoic acid
PubChem CID545359
Molecular FormulaC13H26O2
Molecular Weight214.35 g/mol
Exact Mass214.19
IUPAC Name3,5,5-triethylheptanoic acid
SMILESCCC(CC(=O)O)CC(CC)(CC)CC
InChIInChI=1S/C13H26O2/c1-5-11(9-12(14)15)10-13(6-2,7-3)8-4/h11H,5-10H2,1-4H3,(H,14,15)
InChIKeyNIUUEKXMFOPFOD-UHFFFAOYSA-N
XLogP4.09
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.35
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-ethylhexanedioic acid
CID 18477236
3-ethyl-5,5-dihydroxypentanoic acid
CID 87920212
3-ethyl-5-sulfanylpentanoic acid
CID 174755850
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(3-octyltridecanoic acid)
CID 159954799
3-ethyloctanoic acid;neodymium
CID 174650378
bis(3-ethyloctanoic acid);nickel
CID 176656697
3-ethylhexadecanoic acid
CID 14298660
3,6-diethyl-3-hydroxyoctan-4-one
CID 103447175
4,4-bis(2-ethylhexyl)heptanedioic acid
CID 172816539
(3,5-diethyl-5-methylheptanoyl) 3,5-diethyl-5-methylheptaneperoxoate
CID 88735884
3-benzylpentanoic acid
CID 57185920
3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pentanoic acid
CID 81066904

Frequently Asked Questions

What is the IUPAC name of 3,5,5-triethylheptanoic acid?
The IUPAC name of 3,5,5-triethylheptanoic acid (CID 545359) is 3,5,5-triethylheptanoic acid.
What is the SMILES notation for 3,5,5-triethylheptanoic acid?
The canonical SMILES for 3,5,5-triethylheptanoic acid is CCC(CC(=O)O)CC(CC)(CC)CC.
What is the InChIKey of 3,5,5-triethylheptanoic acid?
The InChIKey is NIUUEKXMFOPFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O2/c1-5-11(9-12(14)15)10-13(6-2,7-3)8-4/h11H,5-10H2,1-4H3,(H,14,15).
What are the key properties of 3,5,5-triethylheptanoic acid?
3,5,5-triethylheptanoic acid has a molecular weight of 214.35 g/mol, XLogP of 4.09, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,5-triethylheptanoic acid is sourced from PubChem (CID 545359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).