3-ethyl-3-propylhexanoic acid

C11H22O2 — CID 174620976

IUPAC3-ethyl-3-propylhexanoic acid
SMILESCCCC(CC)(CCC)CC(=O)O
InChIInChI=1S/C11H22O2/c1-4-7-11(6-3,8-5-2)9-10(12)13/h4-9H2,1-3H3,(H,12,13)
InChIKeySLHACXLJGSKPIA-UHFFFAOYSA-N
MW186.29 g/mol
LogP3.46
Rot. Bonds7

About 3-ethyl-3-propylhexanoic acid

3-ethyl-3-propylhexanoic acid (PubChem CID 174620976) has the molecular formula C11H22O2 and a molecular weight of 186.29 g/mol. Its IUPAC name is 3-ethyl-3-propylhexanoic acid.

Molecular Properties

Compound Name3-ethyl-3-propylhexanoic acid
PubChem CID174620976
Molecular FormulaC11H22O2
Molecular Weight186.29 g/mol
Exact Mass186.16
IUPAC Name3-ethyl-3-propylhexanoic acid
SMILESCCCC(CC)(CCC)CC(=O)O
InChIInChI=1S/C11H22O2/c1-4-7-11(6-3,8-5-2)9-10(12)13/h4-9H2,1-3H3,(H,12,13)
InChIKeySLHACXLJGSKPIA-UHFFFAOYSA-N
XLogP3.46
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.29
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-(aminomethyl)-3-propylhexanoic acid
CID 66096632
4,4-diethylheptanoic acid
CID 155796447
3-ethyl-3-(hydroxymethyl)pentanoic acid
CID 18509345
3,3-bis(hydroxymethyl)pentanoic acid
CID 123622659
3,3-di(tridecyl)pentanedioic acid
CID 141126442
3-ethyl-3-hydroxypentanoic acid
CID 11513768
6-ethyl-6-propyldecan-4-one
CID 19931440
3-amino-3-propylhexanoic acid
CID 64665150
4-ethyl-2-methyl-4-propylhept-1-ene
CID 123745566
3-ethyl-3-[(2-methylpropan-2-yl)oxymethyl]pentanedioic acid
CID 89274364
5-ethyl-3,3,5-trimethyloctanoic acid
CID 129126671
3-cyano-3-ethylhexanoic acid
CID 13260864

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3-propylhexanoic acid?
The IUPAC name of 3-ethyl-3-propylhexanoic acid (CID 174620976) is 3-ethyl-3-propylhexanoic acid.
What is the SMILES notation for 3-ethyl-3-propylhexanoic acid?
The canonical SMILES for 3-ethyl-3-propylhexanoic acid is CCCC(CC)(CCC)CC(=O)O.
What is the InChIKey of 3-ethyl-3-propylhexanoic acid?
The InChIKey is SLHACXLJGSKPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O2/c1-4-7-11(6-3,8-5-2)9-10(12)13/h4-9H2,1-3H3,(H,12,13).
What are the key properties of 3-ethyl-3-propylhexanoic acid?
3-ethyl-3-propylhexanoic acid has a molecular weight of 186.29 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3-propylhexanoic acid is sourced from PubChem (CID 174620976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).