3-oxohexyl 2-methylprop-2-enoate

C10H16O3 — CID 101051909

IUPAC3-oxohexyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(=O)CCC
InChIInChI=1S/C10H16O3/c1-4-5-9(11)6-7-13-10(12)8(2)3/h2,4-7H2,1,3H3
InChIKeyUYEWNXVLKPQICZ-UHFFFAOYSA-N
MW184.23 g/mol
LogP1.87
Rot. Bonds6

About 3-oxohexyl 2-methylprop-2-enoate

3-oxohexyl 2-methylprop-2-enoate (PubChem CID 101051909) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is 3-oxohexyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name3-oxohexyl 2-methylprop-2-enoate
PubChem CID101051909
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name3-oxohexyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(=O)CCC
InChIInChI=1S/C10H16O3/c1-4-5-9(11)6-7-13-10(12)8(2)3/h2,4-7H2,1,3H3
InChIKeyUYEWNXVLKPQICZ-UHFFFAOYSA-N
XLogP1.87
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 ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-oxohexyl 2-methylprop-2-enoate?
The IUPAC name of 3-oxohexyl 2-methylprop-2-enoate (CID 101051909) is 3-oxohexyl 2-methylprop-2-enoate.
What is the SMILES notation for 3-oxohexyl 2-methylprop-2-enoate?
The canonical SMILES for 3-oxohexyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCC(=O)CCC.
What is the InChIKey of 3-oxohexyl 2-methylprop-2-enoate?
The InChIKey is UYEWNXVLKPQICZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-4-5-9(11)6-7-13-10(12)8(2)3/h2,4-7H2,1,3H3.
What are the key properties of 3-oxohexyl 2-methylprop-2-enoate?
3-oxohexyl 2-methylprop-2-enoate has a molecular weight of 184.23 g/mol, XLogP of 1.87, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxohexyl 2-methylprop-2-enoate is sourced from PubChem (CID 101051909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).