4,4-diethylheptanoic acid

C11H22O2 — CID 155796447

IUPAC4,4-diethylheptanoic acid
SMILESCCCC(CC)(CC)CCC(=O)O
InChIInChI=1S/C11H22O2/c1-4-8-11(5-2,6-3)9-7-10(12)13/h4-9H2,1-3H3,(H,12,13)
InChIKeyJNOCCHWQAJEWBW-UHFFFAOYSA-N
MW186.29 g/mol
LogP3.46
Rot. Bonds7

About 4,4-diethylheptanoic acid

4,4-diethylheptanoic acid (PubChem CID 155796447) has the molecular formula C11H22O2 and a molecular weight of 186.29 g/mol. Its IUPAC name is 4,4-diethylheptanoic acid.

Molecular Properties

Compound Name4,4-diethylheptanoic acid
PubChem CID155796447
Molecular FormulaC11H22O2
Molecular Weight186.29 g/mol
Exact Mass186.16
IUPAC Name4,4-diethylheptanoic acid
SMILESCCCC(CC)(CC)CCC(=O)O
InChIInChI=1S/C11H22O2/c1-4-8-11(5-2,6-3)9-7-10(12)13/h4-9H2,1-3H3,(H,12,13)
InChIKeyJNOCCHWQAJEWBW-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-ethyl-3-propylhexanoic acid
CID 174620976
4-ethyl-4-hydroxyhexanoic acid
CID 18462839
4-(2-aminoethyl)-4-propyloctanoic acid
CID 146342716
4-methyl-4-propylheptanoic acid
CID 155199633
4,4-dimethylhexanoic acid
CID 12563914
4-[(4,5-dimethylpyrazol-1-yl)methyl]-4-ethylheptanoic acid;ethane
CID 167519820
4,4-dibutyldecanedioic acid
CID 57224939
butane;butanedioic acid
CID 158477539
acetic acid;butanoic acid;propan-2-one
CID 88536932
tetrakis(dodecanoic acid);bis(2-ethyl-2-(hydroxymethyl)propane-1,3-diol)
CID 162110945
calcium;butanoic acid;hydride;titanium
CID 173386506
docosanoic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;octanedioic acid
CID 159164096

Frequently Asked Questions

What is the IUPAC name of 4,4-diethylheptanoic acid?
The IUPAC name of 4,4-diethylheptanoic acid (CID 155796447) is 4,4-diethylheptanoic acid.
What is the SMILES notation for 4,4-diethylheptanoic acid?
The canonical SMILES for 4,4-diethylheptanoic acid is CCCC(CC)(CC)CCC(=O)O.
What is the InChIKey of 4,4-diethylheptanoic acid?
The InChIKey is JNOCCHWQAJEWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O2/c1-4-8-11(5-2,6-3)9-7-10(12)13/h4-9H2,1-3H3,(H,12,13).
What are the key properties of 4,4-diethylheptanoic acid?
4,4-diethylheptanoic 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 4,4-diethylheptanoic acid is sourced from PubChem (CID 155796447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).