3-ethylhexanedioic acid

C8H14O4 — CID 18477236

IUPAC3-ethylhexanedioic acid
SMILESCCC(CCC(=O)O)CC(=O)O
InChIInChI=1S/C8H14O4/c1-2-6(5-8(11)12)3-4-7(9)10/h6H,2-5H2,1H3,(H,9,10)(H,11,12)
InChIKeyIVHJLPSVSILQFQ-UHFFFAOYSA-N
MW174.20 g/mol
LogP1.35
Rot. Bonds6

About 3-ethylhexanedioic acid

3-ethylhexanedioic acid (PubChem CID 18477236) has the molecular formula C8H14O4 and a molecular weight of 174.20 g/mol. Its IUPAC name is 3-ethylhexanedioic acid.

Molecular Properties

Compound Name3-ethylhexanedioic acid
PubChem CID18477236
Molecular FormulaC8H14O4
Molecular Weight174.20 g/mol
Exact Mass174.09
IUPAC Name3-ethylhexanedioic acid
SMILESCCC(CCC(=O)O)CC(=O)O
InChIInChI=1S/C8H14O4/c1-2-6(5-8(11)12)3-4-7(9)10/h6H,2-5H2,1H3,(H,9,10)(H,11,12)
InChIKeyIVHJLPSVSILQFQ-UHFFFAOYSA-N
XLogP1.35
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(4R)-4-(hydroxymethyl)hexanoic acid
CID 131845263
4-(bromomethyl)hexanoic acid
CID 88737518
3-ethyl-5-sulfanylpentanoic acid
CID 174755850
3-(2-methylpropyl)hexanedioic acid
CID 141433845
bis(3-ethyloctanoic acid);nickel
CID 176656697
3-ethyloctanoic acid;neodymium
CID 174650378
3-ethylhexadecanoic acid
CID 14298660
3-(2-aminoethyl)hexanedioic acid
CID 141064631
4-ethylicosanedioic acid;dihydrochloride
CID 89462723
3-(2,2-diaminoethyl)hexanedioic acid
CID 91120967
3-ethyl-5,5-dihydroxypentanoic acid
CID 87920212
3-ethyl-7-methylnon-6-enoic acid
CID 118483978

Frequently Asked Questions

What is the IUPAC name of 3-ethylhexanedioic acid?
The IUPAC name of 3-ethylhexanedioic acid (CID 18477236) is 3-ethylhexanedioic acid.
What is the SMILES notation for 3-ethylhexanedioic acid?
The canonical SMILES for 3-ethylhexanedioic acid is CCC(CCC(=O)O)CC(=O)O.
What is the InChIKey of 3-ethylhexanedioic acid?
The InChIKey is IVHJLPSVSILQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4/c1-2-6(5-8(11)12)3-4-7(9)10/h6H,2-5H2,1H3,(H,9,10)(H,11,12).
What are the key properties of 3-ethylhexanedioic acid?
3-ethylhexanedioic acid has a molecular weight of 174.20 g/mol, XLogP of 1.35, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylhexanedioic acid is sourced from PubChem (CID 18477236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).