2-acetyloxyoctanoic acid

C10H18O4 — CID 22420039

IUPAC2-acetyloxyoctanoic acid
SMILESCCCCCCC(OC(C)=O)C(=O)O
InChIInChI=1S/C10H18O4/c1-3-4-5-6-7-9(10(12)13)14-8(2)11/h9H,3-7H2,1-2H3,(H,12,13)
InChIKeyHMUBVMKCIZTMNB-UHFFFAOYSA-N
MW202.25 g/mol
LogP1.97
Rot. Bonds7

About 2-acetyloxyoctanoic acid

2-acetyloxyoctanoic acid (PubChem CID 22420039) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is 2-acetyloxyoctanoic acid.

Molecular Properties

Compound Name2-acetyloxyoctanoic acid
PubChem CID22420039
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Name2-acetyloxyoctanoic acid
SMILESCCCCCCC(OC(C)=O)C(=O)O
InChIInChI=1S/C10H18O4/c1-3-4-5-6-7-9(10(12)13)14-8(2)11/h9H,3-7H2,1-2H3,(H,12,13)
InChIKeyHMUBVMKCIZTMNB-UHFFFAOYSA-N
XLogP1.97
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 51.97
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 2-acetyloxyoctanoic acid?
The IUPAC name of 2-acetyloxyoctanoic acid (CID 22420039) is 2-acetyloxyoctanoic acid.
What is the SMILES notation for 2-acetyloxyoctanoic acid?
The canonical SMILES for 2-acetyloxyoctanoic acid is CCCCCCC(OC(C)=O)C(=O)O.
What is the InChIKey of 2-acetyloxyoctanoic acid?
The InChIKey is HMUBVMKCIZTMNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4/c1-3-4-5-6-7-9(10(12)13)14-8(2)11/h9H,3-7H2,1-2H3,(H,12,13).
What are the key properties of 2-acetyloxyoctanoic acid?
2-acetyloxyoctanoic acid has a molecular weight of 202.25 g/mol, XLogP of 1.97, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxyoctanoic acid is sourced from PubChem (CID 22420039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).