3-ethyl-4,4-dimethylpentanoic acid

C9H18O2 — CID 10898970

IUPAC3-ethyl-4,4-dimethylpentanoic acid
SMILESCCC(CC(=O)O)C(C)(C)C
InChIInChI=1S/C9H18O2/c1-5-7(6-8(10)11)9(2,3)4/h7H,5-6H2,1-4H3,(H,10,11)
InChIKeyHDHGJGWAJFTSJW-UHFFFAOYSA-N
MW158.24 g/mol
LogP2.53
Rot. Bonds3

About 3-ethyl-4,4-dimethylpentanoic acid

3-ethyl-4,4-dimethylpentanoic acid (PubChem CID 10898970) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is 3-ethyl-4,4-dimethylpentanoic acid.

Molecular Properties

Compound Name3-ethyl-4,4-dimethylpentanoic acid
PubChem CID10898970
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Name3-ethyl-4,4-dimethylpentanoic acid
SMILESCCC(CC(=O)O)C(C)(C)C
InChIInChI=1S/C9H18O2/c1-5-7(6-8(10)11)9(2,3)4/h7H,5-6H2,1-4H3,(H,10,11)
InChIKeyHDHGJGWAJFTSJW-UHFFFAOYSA-N
XLogP2.53
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4,4-dimethylpentanoic acid?
The IUPAC name of 3-ethyl-4,4-dimethylpentanoic acid (CID 10898970) is 3-ethyl-4,4-dimethylpentanoic acid.
What is the SMILES notation for 3-ethyl-4,4-dimethylpentanoic acid?
The canonical SMILES for 3-ethyl-4,4-dimethylpentanoic acid is CCC(CC(=O)O)C(C)(C)C.
What is the InChIKey of 3-ethyl-4,4-dimethylpentanoic acid?
The InChIKey is HDHGJGWAJFTSJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2/c1-5-7(6-8(10)11)9(2,3)4/h7H,5-6H2,1-4H3,(H,10,11).
What are the key properties of 3-ethyl-4,4-dimethylpentanoic acid?
3-ethyl-4,4-dimethylpentanoic acid has a molecular weight of 158.24 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4,4-dimethylpentanoic acid is sourced from PubChem (CID 10898970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).