7-oxooctan-2-yl 2-ethylbutanoate

C14H26O3 — CID 130260747

IUPAC7-oxooctan-2-yl 2-ethylbutanoate
SMILESCCC(CC)C(=O)OC(C)CCCCC(C)=O
InChIInChI=1S/C14H26O3/c1-5-13(6-2)14(16)17-12(4)10-8-7-9-11(3)15/h12-13H,5-10H2,1-4H3
InChIKeyUZRITYBNUFEICF-UHFFFAOYSA-N
MW242.36 g/mol
LogP3.50
Rot. Bonds9

About 7-oxooctan-2-yl 2-ethylbutanoate

7-oxooctan-2-yl 2-ethylbutanoate (PubChem CID 130260747) has the molecular formula C14H26O3 and a molecular weight of 242.36 g/mol. Its IUPAC name is 7-oxooctan-2-yl 2-ethylbutanoate.

Molecular Properties

Compound Name7-oxooctan-2-yl 2-ethylbutanoate
PubChem CID130260747
Molecular FormulaC14H26O3
Molecular Weight242.36 g/mol
Exact Mass242.19
IUPAC Name7-oxooctan-2-yl 2-ethylbutanoate
SMILESCCC(CC)C(=O)OC(C)CCCCC(C)=O
InChIInChI=1S/C14H26O3/c1-5-13(6-2)14(16)17-12(4)10-8-7-9-11(3)15/h12-13H,5-10H2,1-4H3
InChIKeyUZRITYBNUFEICF-UHFFFAOYSA-N
XLogP3.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

17-ethoxyoctadecan-2-one
CID 87111169
6-octan-2-yloxyhexan-2-one
CID 43793687
pentan-2-yl 2-butyloctanoate
CID 126658986
18-methylnonadecan-2-one
CID 90921447
8-methylnonan-2-one
CID 528744
7-methyldecan-2-one
CID 54155197
11-hydroxytridecan-2-one
CID 11687152
nonan-2-yl undecanoate
CID 87368690
pentadecan-2-yl icosanoate
CID 162895127
decan-2-yl 2-hydroxypropanoate
CID 118918104
henicosan-2-yl hexadecanoate
CID 87097147
11,13-dimethylpentadecan-2-one
CID 88850025

Frequently Asked Questions

What is the IUPAC name of 7-oxooctan-2-yl 2-ethylbutanoate?
The IUPAC name of 7-oxooctan-2-yl 2-ethylbutanoate (CID 130260747) is 7-oxooctan-2-yl 2-ethylbutanoate.
What is the SMILES notation for 7-oxooctan-2-yl 2-ethylbutanoate?
The canonical SMILES for 7-oxooctan-2-yl 2-ethylbutanoate is CCC(CC)C(=O)OC(C)CCCCC(C)=O.
What is the InChIKey of 7-oxooctan-2-yl 2-ethylbutanoate?
The InChIKey is UZRITYBNUFEICF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O3/c1-5-13(6-2)14(16)17-12(4)10-8-7-9-11(3)15/h12-13H,5-10H2,1-4H3.
What are the key properties of 7-oxooctan-2-yl 2-ethylbutanoate?
7-oxooctan-2-yl 2-ethylbutanoate has a molecular weight of 242.36 g/mol, XLogP of 3.50, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxooctan-2-yl 2-ethylbutanoate is sourced from PubChem (CID 130260747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).