2,2-diethylnonadecanoic acid

C23H46O2 — CID 139750929

IUPAC2,2-diethylnonadecanoic acid
SMILESCCCCCCCCCCCCCCCCCC(CC)(CC)C(=O)O
InChIInChI=1S/C23H46O2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(5-2,6-3)22(24)25/h4-21H2,1-3H3,(H,24,25)
InChIKeyXAAYHVWTQJNPOX-UHFFFAOYSA-N
MW354.62 g/mol
LogP8.14
Rot. Bonds19

About 2,2-diethylnonadecanoic acid

2,2-diethylnonadecanoic acid (PubChem CID 139750929) has the molecular formula C23H46O2 and a molecular weight of 354.62 g/mol. Its IUPAC name is 2,2-diethylnonadecanoic acid.

Molecular Properties

Compound Name2,2-diethylnonadecanoic acid
PubChem CID139750929
Molecular FormulaC23H46O2
Molecular Weight354.62 g/mol
Exact Mass354.35
IUPAC Name2,2-diethylnonadecanoic acid
SMILESCCCCCCCCCCCCCCCCCC(CC)(CC)C(=O)O
InChIInChI=1S/C23H46O2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(5-2,6-3)22(24)25/h4-21H2,1-3H3,(H,24,25)
InChIKeyXAAYHVWTQJNPOX-UHFFFAOYSA-N
XLogP8.14
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.62
LogP ≤ 58.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-diethylnonadecanoic acid?
The IUPAC name of 2,2-diethylnonadecanoic acid (CID 139750929) is 2,2-diethylnonadecanoic acid.
What is the SMILES notation for 2,2-diethylnonadecanoic acid?
The canonical SMILES for 2,2-diethylnonadecanoic acid is CCCCCCCCCCCCCCCCCC(CC)(CC)C(=O)O.
What is the InChIKey of 2,2-diethylnonadecanoic acid?
The InChIKey is XAAYHVWTQJNPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46O2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(5-2,6-3)22(24)25/h4-21H2,1-3H3,(H,24,25).
What are the key properties of 2,2-diethylnonadecanoic acid?
2,2-diethylnonadecanoic acid has a molecular weight of 354.62 g/mol, XLogP of 8.14, 19 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethylnonadecanoic acid is sourced from PubChem (CID 139750929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).