3-methylbutyl 4-oxopentanoate

C10H18O3 — CID 522404

IUPAC3-methylbutyl 4-oxopentanoate
SMILESCC(=O)CCC(=O)OCCC(C)C
InChIInChI=1S/C10H18O3/c1-8(2)6-7-13-10(12)5-4-9(3)11/h8H,4-7H2,1-3H3
InChIKeyNYIALINCMIXBSP-UHFFFAOYSA-N
MW186.25 g/mol
LogP1.94
Rot. Bonds6

About 3-methylbutyl 4-oxopentanoate

3-methylbutyl 4-oxopentanoate (PubChem CID 522404) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is 3-methylbutyl 4-oxopentanoate.

Molecular Properties

Compound Name3-methylbutyl 4-oxopentanoate
PubChem CID522404
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name3-methylbutyl 4-oxopentanoate
SMILESCC(=O)CCC(=O)OCCC(C)C
InChIInChI=1S/C10H18O3/c1-8(2)6-7-13-10(12)5-4-9(3)11/h8H,4-7H2,1-3H3
InChIKeyNYIALINCMIXBSP-UHFFFAOYSA-N
XLogP1.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 4-oxopentanoate?
The IUPAC name of 3-methylbutyl 4-oxopentanoate (CID 522404) is 3-methylbutyl 4-oxopentanoate.
What is the SMILES notation for 3-methylbutyl 4-oxopentanoate?
The canonical SMILES for 3-methylbutyl 4-oxopentanoate is CC(=O)CCC(=O)OCCC(C)C.
What is the InChIKey of 3-methylbutyl 4-oxopentanoate?
The InChIKey is NYIALINCMIXBSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-8(2)6-7-13-10(12)5-4-9(3)11/h8H,4-7H2,1-3H3.
What are the key properties of 3-methylbutyl 4-oxopentanoate?
3-methylbutyl 4-oxopentanoate has a molecular weight of 186.25 g/mol, XLogP of 1.94, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 4-oxopentanoate is sourced from PubChem (CID 522404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).