5-acetyloxy-2-ethylpentanoic acid

C9H16O4 — CID 71361880

IUPAC5-acetyloxy-2-ethylpentanoic acid
SMILESCCC(CCCOC(C)=O)C(=O)O
InChIInChI=1S/C9H16O4/c1-3-8(9(11)12)5-4-6-13-7(2)10/h8H,3-6H2,1-2H3,(H,11,12)
InChIKeyYOPSHKFBUSXTOT-UHFFFAOYSA-N
MW188.22 g/mol
LogP1.44
Rot. Bonds6

About 5-acetyloxy-2-ethylpentanoic acid

5-acetyloxy-2-ethylpentanoic acid (PubChem CID 71361880) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is 5-acetyloxy-2-ethylpentanoic acid.

Molecular Properties

Compound Name5-acetyloxy-2-ethylpentanoic acid
PubChem CID71361880
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name5-acetyloxy-2-ethylpentanoic acid
SMILESCCC(CCCOC(C)=O)C(=O)O
InChIInChI=1S/C9H16O4/c1-3-8(9(11)12)5-4-6-13-7(2)10/h8H,3-6H2,1-2H3,(H,11,12)
InChIKeyYOPSHKFBUSXTOT-UHFFFAOYSA-N
XLogP1.44
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 5-acetyloxy-2-ethylpentanoic acid?
The IUPAC name of 5-acetyloxy-2-ethylpentanoic acid (CID 71361880) is 5-acetyloxy-2-ethylpentanoic acid.
What is the SMILES notation for 5-acetyloxy-2-ethylpentanoic acid?
The canonical SMILES for 5-acetyloxy-2-ethylpentanoic acid is CCC(CCCOC(C)=O)C(=O)O.
What is the InChIKey of 5-acetyloxy-2-ethylpentanoic acid?
The InChIKey is YOPSHKFBUSXTOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-3-8(9(11)12)5-4-6-13-7(2)10/h8H,3-6H2,1-2H3,(H,11,12).
What are the key properties of 5-acetyloxy-2-ethylpentanoic acid?
5-acetyloxy-2-ethylpentanoic acid has a molecular weight of 188.22 g/mol, XLogP of 1.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyloxy-2-ethylpentanoic acid is sourced from PubChem (CID 71361880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).