2-methylpropyl 5-oxohexanoate

C10H18O3 — CID 54357072

IUPAC2-methylpropyl 5-oxohexanoate
SMILESCC(=O)CCCC(=O)OCC(C)C
InChIInChI=1S/C10H18O3/c1-8(2)7-13-10(12)6-4-5-9(3)11/h8H,4-7H2,1-3H3
InChIKeyUJVKMVXNYIHHHP-UHFFFAOYSA-N
MW186.25 g/mol
LogP1.94
Rot. Bonds6

About 2-methylpropyl 5-oxohexanoate

2-methylpropyl 5-oxohexanoate (PubChem CID 54357072) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is 2-methylpropyl 5-oxohexanoate.

Molecular Properties

Compound Name2-methylpropyl 5-oxohexanoate
PubChem CID54357072
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name2-methylpropyl 5-oxohexanoate
SMILESCC(=O)CCCC(=O)OCC(C)C
InChIInChI=1S/C10H18O3/c1-8(2)7-13-10(12)6-4-5-9(3)11/h8H,4-7H2,1-3H3
InChIKeyUJVKMVXNYIHHHP-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 2-methylpropyl 5-oxohexanoate?
The IUPAC name of 2-methylpropyl 5-oxohexanoate (CID 54357072) is 2-methylpropyl 5-oxohexanoate.
What is the SMILES notation for 2-methylpropyl 5-oxohexanoate?
The canonical SMILES for 2-methylpropyl 5-oxohexanoate is CC(=O)CCCC(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 5-oxohexanoate?
The InChIKey is UJVKMVXNYIHHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-8(2)7-13-10(12)6-4-5-9(3)11/h8H,4-7H2,1-3H3.
What are the key properties of 2-methylpropyl 5-oxohexanoate?
2-methylpropyl 5-oxohexanoate 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 2-methylpropyl 5-oxohexanoate is sourced from PubChem (CID 54357072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).