prop-2-enyl 5-methyl-2-oxohexanoate

C10H16O3 — CID 87067718

IUPACprop-2-enyl 5-methyl-2-oxohexanoate
SMILESC=CCOC(=O)C(=O)CCC(C)C
InChIInChI=1S/C10H16O3/c1-4-7-13-10(12)9(11)6-5-8(2)3/h4,8H,1,5-7H2,2-3H3
InChIKeyLRCMXYYDSRXXES-UHFFFAOYSA-N
MW184.23 g/mol
LogP1.72
Rot. Bonds6

About prop-2-enyl 5-methyl-2-oxohexanoate

prop-2-enyl 5-methyl-2-oxohexanoate (PubChem CID 87067718) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is prop-2-enyl 5-methyl-2-oxohexanoate.

Molecular Properties

Compound Nameprop-2-enyl 5-methyl-2-oxohexanoate
PubChem CID87067718
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Nameprop-2-enyl 5-methyl-2-oxohexanoate
SMILESC=CCOC(=O)C(=O)CCC(C)C
InChIInChI=1S/C10H16O3/c1-4-7-13-10(12)9(11)6-5-8(2)3/h4,8H,1,5-7H2,2-3H3
InChIKeyLRCMXYYDSRXXES-UHFFFAOYSA-N
XLogP1.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 5-methyl-2-oxohexanoate?
The IUPAC name of prop-2-enyl 5-methyl-2-oxohexanoate (CID 87067718) is prop-2-enyl 5-methyl-2-oxohexanoate.
What is the SMILES notation for prop-2-enyl 5-methyl-2-oxohexanoate?
The canonical SMILES for prop-2-enyl 5-methyl-2-oxohexanoate is C=CCOC(=O)C(=O)CCC(C)C.
What is the InChIKey of prop-2-enyl 5-methyl-2-oxohexanoate?
The InChIKey is LRCMXYYDSRXXES-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-4-7-13-10(12)9(11)6-5-8(2)3/h4,8H,1,5-7H2,2-3H3.
What are the key properties of prop-2-enyl 5-methyl-2-oxohexanoate?
prop-2-enyl 5-methyl-2-oxohexanoate has a molecular weight of 184.23 g/mol, XLogP of 1.72, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 5-methyl-2-oxohexanoate is sourced from PubChem (CID 87067718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).