3-methylbutyl 5-oxohexanoate

C11H20O3 — CID 122392621

IUPAC3-methylbutyl 5-oxohexanoate
SMILESCC(=O)CCCC(=O)OCCC(C)C
InChIInChI=1S/C11H20O3/c1-9(2)7-8-14-11(13)6-4-5-10(3)12/h9H,4-8H2,1-3H3
InChIKeyWTYBKFXUIRQREM-UHFFFAOYSA-N
MW200.28 g/mol
LogP2.34
Rot. Bonds7

About 3-methylbutyl 5-oxohexanoate

3-methylbutyl 5-oxohexanoate (PubChem CID 122392621) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is 3-methylbutyl 5-oxohexanoate.

Molecular Properties

Compound Name3-methylbutyl 5-oxohexanoate
PubChem CID122392621
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Name3-methylbutyl 5-oxohexanoate
SMILESCC(=O)CCCC(=O)OCCC(C)C
InChIInChI=1S/C11H20O3/c1-9(2)7-8-14-11(13)6-4-5-10(3)12/h9H,4-8H2,1-3H3
InChIKeyWTYBKFXUIRQREM-UHFFFAOYSA-N
XLogP2.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Isobutyl hexanoate
CID 7775
Isoamyl hexanoate
CID 16617
Hexanoic acid, 2-methylbutyl ester
CID 102855
Ethyl 5-oxohexanoate
CID 84130
1,3-Diethyl 2-(3-oxobutyl)propanedioate
CID 253183
1,4-Diethyl 2-(2-oxopropyl)butanedioate
CID 5463816
Ethyl 3-oxocyclopentanecarboxylate
CID 223136
2-Ethylbutyl hexanoate
CID 222349
4-Methylpentyl hexanoate
CID 567342
3-Methylpentyl hexanoate
CID 3019780
Butyl 2-methylhexanoate
CID 14667921
Hexanoic acid, 2-acetyl-5-oxo-, ethyl ester
CID 142014

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 5-oxohexanoate?
The IUPAC name of 3-methylbutyl 5-oxohexanoate (CID 122392621) is 3-methylbutyl 5-oxohexanoate.
What is the SMILES notation for 3-methylbutyl 5-oxohexanoate?
The canonical SMILES for 3-methylbutyl 5-oxohexanoate is CC(=O)CCCC(=O)OCCC(C)C.
What is the InChIKey of 3-methylbutyl 5-oxohexanoate?
The InChIKey is WTYBKFXUIRQREM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3/c1-9(2)7-8-14-11(13)6-4-5-10(3)12/h9H,4-8H2,1-3H3.
What are the key properties of 3-methylbutyl 5-oxohexanoate?
3-methylbutyl 5-oxohexanoate has a molecular weight of 200.28 g/mol, XLogP of 2.34, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 5-oxohexanoate is sourced from PubChem (CID 122392621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).