methyl 4-oxo-3-propanoylhexanoate

C10H16O4 — CID 50987809

IUPACmethyl 4-oxo-3-propanoylhexanoate
SMILESCCC(=O)C(CC(=O)OC)C(=O)CC
InChIInChI=1S/C10H16O4/c1-4-8(11)7(9(12)5-2)6-10(13)14-3/h7H,4-6H2,1-3H3
InChIKeyBOEZSMCJYIONRW-UHFFFAOYSA-N
MW200.23 g/mol
LogP1.12
Rot. Bonds6

About methyl 4-oxo-3-propanoylhexanoate

methyl 4-oxo-3-propanoylhexanoate (PubChem CID 50987809) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is methyl 4-oxo-3-propanoylhexanoate.

Molecular Properties

Compound Namemethyl 4-oxo-3-propanoylhexanoate
PubChem CID50987809
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Namemethyl 4-oxo-3-propanoylhexanoate
SMILESCCC(=O)C(CC(=O)OC)C(=O)CC
InChIInChI=1S/C10H16O4/c1-4-8(11)7(9(12)5-2)6-10(13)14-3/h7H,4-6H2,1-3H3
InChIKeyBOEZSMCJYIONRW-UHFFFAOYSA-N
XLogP1.12
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-hex-3-en-3-ylbutanedioate
CID 71422405
2-(2-methoxy-2-oxoethyl)-3-methylbut-3-enoic acid
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dimethyl 2-(2-methylpropanoyl)butanedioate
CID 45382056
methyl (3R)-3-amino-4-ethylhexanoate
CID 104941142
dimethyl (2R)-2-tetradecanoylbutanedioate
CID 125469743
dimethyl 2-dodecanoylbutanedioate
CID 154261053
CID 87773794
CID 87773794
methyl propanoate;dihydrochloride
CID 140968159
methyl 3,3-dichloropropanoate
CID 522760
methyl 3,4-dimethylpentanoate
CID 554058
1-O,1-O-ditert-butyl 2-O-methyl ethane-1,1,2-tricarboxylate
CID 13042474
methyl (3R)-3-acetamidopentanoate
CID 11446607

Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-3-propanoylhexanoate?
The IUPAC name of methyl 4-oxo-3-propanoylhexanoate (CID 50987809) is methyl 4-oxo-3-propanoylhexanoate.
What is the SMILES notation for methyl 4-oxo-3-propanoylhexanoate?
The canonical SMILES for methyl 4-oxo-3-propanoylhexanoate is CCC(=O)C(CC(=O)OC)C(=O)CC.
What is the InChIKey of methyl 4-oxo-3-propanoylhexanoate?
The InChIKey is BOEZSMCJYIONRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4/c1-4-8(11)7(9(12)5-2)6-10(13)14-3/h7H,4-6H2,1-3H3.
What are the key properties of methyl 4-oxo-3-propanoylhexanoate?
methyl 4-oxo-3-propanoylhexanoate has a molecular weight of 200.23 g/mol, XLogP of 1.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-3-propanoylhexanoate is sourced from PubChem (CID 50987809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).