4-methoxybutyl 5-oxohexanoate

C11H20O4 — CID 162425985

IUPAC4-methoxybutyl 5-oxohexanoate
SMILESCOCCCCOC(=O)CCCC(C)=O
InChIInChI=1S/C11H20O4/c1-10(12)6-5-7-11(13)15-9-4-3-8-14-2/h3-9H2,1-2H3
InChIKeyGXFFFEALUQJRFU-UHFFFAOYSA-N
MW216.28 g/mol
LogP1.72
Rot. Bonds9

About 4-methoxybutyl 5-oxohexanoate

4-methoxybutyl 5-oxohexanoate (PubChem CID 162425985) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is 4-methoxybutyl 5-oxohexanoate.

Molecular Properties

Compound Name4-methoxybutyl 5-oxohexanoate
PubChem CID162425985
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Name4-methoxybutyl 5-oxohexanoate
SMILESCOCCCCOC(=O)CCCC(C)=O
InChIInChI=1S/C11H20O4/c1-10(12)6-5-7-11(13)15-9-4-3-8-14-2/h3-9H2,1-2H3
InChIKeyGXFFFEALUQJRFU-UHFFFAOYSA-N
XLogP1.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-methoxyhexyl 4-oxopentanoate
CID 89458517
methane;4-methoxybutyl 4-oxopentanoate;2-methoxyethyl 4-oxopentanoate
CID 158841487
2-methoxyethyl 5-methoxypentanoate
CID 58454735
17-methoxyheptadecan-2-one
CID 59530855
heptyl 6-methoxyhexanoate
CID 134561585
butyl 8-methoxyoctanoate
CID 155647547
9-oxodecyl octanoate
CID 166041748
2-methoxyethyl 18-acetyloxyoctadecanoate
CID 22678997
5-O-(2-methoxyethyl) 1-O-tetradecyl pentanedioate
CID 91706373
butanedioic acid;butane-1,4-diol;4-methoxybutyl 4-oxopentanoate
CID 159514467
butyl 10-oxoundecanoate
CID 123682866
ethyl 5-methoxypentanoate
CID 21476247

Frequently Asked Questions

What is the IUPAC name of 4-methoxybutyl 5-oxohexanoate?
The IUPAC name of 4-methoxybutyl 5-oxohexanoate (CID 162425985) is 4-methoxybutyl 5-oxohexanoate.
What is the SMILES notation for 4-methoxybutyl 5-oxohexanoate?
The canonical SMILES for 4-methoxybutyl 5-oxohexanoate is COCCCCOC(=O)CCCC(C)=O.
What is the InChIKey of 4-methoxybutyl 5-oxohexanoate?
The InChIKey is GXFFFEALUQJRFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4/c1-10(12)6-5-7-11(13)15-9-4-3-8-14-2/h3-9H2,1-2H3.
What are the key properties of 4-methoxybutyl 5-oxohexanoate?
4-methoxybutyl 5-oxohexanoate has a molecular weight of 216.28 g/mol, XLogP of 1.72, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxybutyl 5-oxohexanoate is sourced from PubChem (CID 162425985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).