2,2-diethylhexanoic acid;indigane

C10H23InO2 — CID 175172164

IUPAC2,2-diethylhexanoic acid;indigane
SMILESCCCCC(CC)(CC)C(=O)O.[InH3]
InChIInChI=1S/C10H20O2.In.3H/c1-4-7-8-10(5-2,6-3)9(11)12;;;;/h4-8H2,1-3H3,(H,11,12);;;;
InChIKeyVAXIIQDFWSILLL-UHFFFAOYSA-N
MW290.11 g/mol
LogP1.88
Rot. Bonds6

About 2,2-diethylhexanoic acid;indigane

2,2-diethylhexanoic acid;indigane (PubChem CID 175172164) has the molecular formula C10H23InO2 and a molecular weight of 290.11 g/mol. Its IUPAC name is 2,2-diethylhexanoic acid;indigane.

Molecular Properties

Compound Name2,2-diethylhexanoic acid;indigane
PubChem CID175172164
Molecular FormulaC10H23InO2
Molecular Weight290.11 g/mol
Exact Mass290.07
IUPAC Name2,2-diethylhexanoic acid;indigane
SMILESCCCCC(CC)(CC)C(=O)O.[InH3]
InChIInChI=1S/C10H20O2.In.3H/c1-4-7-8-10(5-2,6-3)9(11)12;;;;/h4-8H2,1-3H3,(H,11,12);;;;
InChIKeyVAXIIQDFWSILLL-UHFFFAOYSA-N
XLogP1.88
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.11
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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2,2-diethylnonadecanoic acid
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2,2-diethyl-5-hydroxypentanoic acid
CID 79425038
2-[[4-(2-carboxy-2-ethylhexyl)cyclohexyl]methyl]-2-ethylhexanoic acid
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Frequently Asked Questions

What is the IUPAC name of 2,2-diethylhexanoic acid;indigane?
The IUPAC name of 2,2-diethylhexanoic acid;indigane (CID 175172164) is 2,2-diethylhexanoic acid;indigane.
What is the SMILES notation for 2,2-diethylhexanoic acid;indigane?
The canonical SMILES for 2,2-diethylhexanoic acid;indigane is CCCCC(CC)(CC)C(=O)O.[InH3].
What is the InChIKey of 2,2-diethylhexanoic acid;indigane?
The InChIKey is VAXIIQDFWSILLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2.In.3H/c1-4-7-8-10(5-2,6-3)9(11)12;;;;/h4-8H2,1-3H3,(H,11,12);;;;.
What are the key properties of 2,2-diethylhexanoic acid;indigane?
2,2-diethylhexanoic acid;indigane has a molecular weight of 290.11 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethylhexanoic acid;indigane is sourced from PubChem (CID 175172164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).