2,2-diethylhexanoic acid;7,7-dimethyloctanoic acid

C20H40O4 — CID 174289519

IUPAC2,2-diethylhexanoic acid;7,7-dimethyloctanoic acid
SMILESCC(C)(C)CCCCCC(=O)O.CCCCC(CC)(CC)C(=O)O
InChIInChI=1S/2C10H20O2/c1-10(2,3)8-6-4-5-7-9(11)12;1-4-7-8-10(5-2,6-3)9(11)12/h2*4-8H2,1-3H3,(H,11,12)
InChIKeyJYAUSHNSDXBOTK-UHFFFAOYSA-N
MW344.54 g/mol
LogP6.14
Rot. Bonds11

About 2,2-diethylhexanoic acid;7,7-dimethyloctanoic acid

2,2-diethylhexanoic acid;7,7-dimethyloctanoic acid (PubChem CID 174289519) has the molecular formula C20H40O4 and a molecular weight of 344.54 g/mol. Its IUPAC name is 2,2-diethylhexanoic acid;7,7-dimethyloctanoic acid.

Molecular Properties

Compound Name2,2-diethylhexanoic acid;7,7-dimethyloctanoic acid
PubChem CID174289519
Molecular FormulaC20H40O4
Molecular Weight344.54 g/mol
Exact Mass344.29
IUPAC Name2,2-diethylhexanoic acid;7,7-dimethyloctanoic acid
SMILESCC(C)(C)CCCCCC(=O)O.CCCCC(CC)(CC)C(=O)O
InChIInChI=1S/2C10H20O2/c1-10(2,3)8-6-4-5-7-9(11)12;1-4-7-8-10(5-2,6-3)9(11)12/h2*4-8H2,1-3H3,(H,11,12)
InChIKeyJYAUSHNSDXBOTK-UHFFFAOYSA-N
XLogP6.14
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.54
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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2,2-didecylheptanedioic acid
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2,2-diethyltridecanoic acid
CID 138578067
2,2-diethylnonadecanoic acid
CID 139750929
2-butyl-2-ethylnonanoic acid
CID 57042574
6,6-dimethylheptanoic acid;8,8-dimethylnonanoic acid;zinc
CID 56844104
CID 87969329
CID 87969329
6,6-dimethylheptanoic acid;7,7-dimethyloctanoic acid;iron
CID 56841408
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CID 174685338

Frequently Asked Questions

What is the IUPAC name of 2,2-diethylhexanoic acid;7,7-dimethyloctanoic acid?
The IUPAC name of 2,2-diethylhexanoic acid;7,7-dimethyloctanoic acid (CID 174289519) is 2,2-diethylhexanoic acid;7,7-dimethyloctanoic acid.
What is the SMILES notation for 2,2-diethylhexanoic acid;7,7-dimethyloctanoic acid?
The canonical SMILES for 2,2-diethylhexanoic acid;7,7-dimethyloctanoic acid is CC(C)(C)CCCCCC(=O)O.CCCCC(CC)(CC)C(=O)O.
What is the InChIKey of 2,2-diethylhexanoic acid;7,7-dimethyloctanoic acid?
The InChIKey is JYAUSHNSDXBOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H20O2/c1-10(2,3)8-6-4-5-7-9(11)12;1-4-7-8-10(5-2,6-3)9(11)12/h2*4-8H2,1-3H3,(H,11,12).
What are the key properties of 2,2-diethylhexanoic acid;7,7-dimethyloctanoic acid?
2,2-diethylhexanoic acid;7,7-dimethyloctanoic acid has a molecular weight of 344.54 g/mol, XLogP of 6.14, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethylhexanoic acid;7,7-dimethyloctanoic acid is sourced from PubChem (CID 174289519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).