2-methylpropyl 3-oxohexanoate

C20H36O6 — CID 162232006

IUPAC2-methylpropyl 3-oxohexanoate
SMILESCCCC(=O)CC(=O)OCC(C)C.CCCC(=O)CC(=O)OCC(C)C
InChIInChI=1S/2C10H18O3/c2*1-4-5-9(11)6-10(12)13-7-8(2)3/h2*8H,4-7H2,1-3H3
InChIKeyZVOAAFIMEKXELU-UHFFFAOYSA-N
MW372.50 g/mol
LogP3.89
Rot. Bonds12

About 2-methylpropyl 3-oxohexanoate

2-methylpropyl 3-oxohexanoate (PubChem CID 162232006) has the molecular formula C20H36O6 and a molecular weight of 372.50 g/mol. Its IUPAC name is 2-methylpropyl 3-oxohexanoate.

Molecular Properties

Compound Name2-methylpropyl 3-oxohexanoate
PubChem CID162232006
Molecular FormulaC20H36O6
Molecular Weight372.50 g/mol
Exact Mass372.25
IUPAC Name2-methylpropyl 3-oxohexanoate
SMILESCCCC(=O)CC(=O)OCC(C)C.CCCC(=O)CC(=O)OCC(C)C
InChIInChI=1S/2C10H18O3/c2*1-4-5-9(11)6-10(12)13-7-8(2)3/h2*8H,4-7H2,1-3H3
InChIKeyZVOAAFIMEKXELU-UHFFFAOYSA-N
XLogP3.89
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.50
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-methylpropyl 4-butan-2-ylsulfanyl-3-oxobutanoate
CID 88783131
2-methylpropyl 4-acetyloxy-3-oxobutanoate
CID 139980601
1-chloropentane-2,4-dione;2-methylpropyl 4-chloro-3-oxobutanoate
CID 159836440
2-oxoethyl 3-oxohexanoate
CID 175545562
1-O-[2-[2-[3-(2-methylpropoxy)-3-oxopropanoyl]oxyethoxy]ethyl] 3-O-(2-methylpropyl) propanedioate
CID 118298690
4-O-(2-ethylbutyl) 1-O-(2-methylpropyl) butanedioate
CID 91701587
N-(2-methylpropoxy)butanamide
CID 87986570
2-methylpropyl 3-fluoropropanoate
CID 140916120
2-aminopropyl butanoate
CID 87536199
1-O-hexyl 4-O-(2-methylpropyl) butanedioate
CID 91701616
2-methylpropyl (E)-non-5-enoate
CID 58356868
4-O-(2-methylpropyl) 1-O-octyl butanedioate
CID 91701618

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 3-oxohexanoate?
The IUPAC name of 2-methylpropyl 3-oxohexanoate (CID 162232006) is 2-methylpropyl 3-oxohexanoate.
What is the SMILES notation for 2-methylpropyl 3-oxohexanoate?
The canonical SMILES for 2-methylpropyl 3-oxohexanoate is CCCC(=O)CC(=O)OCC(C)C.CCCC(=O)CC(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 3-oxohexanoate?
The InChIKey is ZVOAAFIMEKXELU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H18O3/c2*1-4-5-9(11)6-10(12)13-7-8(2)3/h2*8H,4-7H2,1-3H3.
What are the key properties of 2-methylpropyl 3-oxohexanoate?
2-methylpropyl 3-oxohexanoate has a molecular weight of 372.50 g/mol, XLogP of 3.89, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 3-oxohexanoate is sourced from PubChem (CID 162232006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).