1-(3-methyl-4-oxohex-5-en-3-yl)oxypropan-2-yl prop-2-enoate

C13H20O4 — CID 89257354

IUPAC1-(3-methyl-4-oxohex-5-en-3-yl)oxypropan-2-yl prop-2-enoate
SMILESC=CC(=O)OC(C)COC(C)(CC)C(=O)C=C
InChIInChI=1S/C13H20O4/c1-6-11(14)13(5,8-3)16-9-10(4)17-12(15)7-2/h6-7,10H,1-2,8-9H2,3-5H3
InChIKeyVRDRJIRUNCKNIQ-UHFFFAOYSA-N
MW240.30 g/mol
LogP2.04
Rot. Bonds8

About 1-(3-methyl-4-oxohex-5-en-3-yl)oxypropan-2-yl prop-2-enoate

1-(3-methyl-4-oxohex-5-en-3-yl)oxypropan-2-yl prop-2-enoate (PubChem CID 89257354) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is 1-(3-methyl-4-oxohex-5-en-3-yl)oxypropan-2-yl prop-2-enoate.

Molecular Properties

Compound Name1-(3-methyl-4-oxohex-5-en-3-yl)oxypropan-2-yl prop-2-enoate
PubChem CID89257354
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name1-(3-methyl-4-oxohex-5-en-3-yl)oxypropan-2-yl prop-2-enoate
SMILESC=CC(=O)OC(C)COC(C)(CC)C(=O)C=C
InChIInChI=1S/C13H20O4/c1-6-11(14)13(5,8-3)16-9-10(4)17-12(15)7-2/h6-7,10H,1-2,8-9H2,3-5H3
InChIKeyVRDRJIRUNCKNIQ-UHFFFAOYSA-N
XLogP2.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-(3-methyl-4-oxohex-5-en-3-yl)oxypropan-2-yl prop-2-enoate?
The IUPAC name of 1-(3-methyl-4-oxohex-5-en-3-yl)oxypropan-2-yl prop-2-enoate (CID 89257354) is 1-(3-methyl-4-oxohex-5-en-3-yl)oxypropan-2-yl prop-2-enoate.
What is the SMILES notation for 1-(3-methyl-4-oxohex-5-en-3-yl)oxypropan-2-yl prop-2-enoate?
The canonical SMILES for 1-(3-methyl-4-oxohex-5-en-3-yl)oxypropan-2-yl prop-2-enoate is C=CC(=O)OC(C)COC(C)(CC)C(=O)C=C.
What is the InChIKey of 1-(3-methyl-4-oxohex-5-en-3-yl)oxypropan-2-yl prop-2-enoate?
The InChIKey is VRDRJIRUNCKNIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-6-11(14)13(5,8-3)16-9-10(4)17-12(15)7-2/h6-7,10H,1-2,8-9H2,3-5H3.
What are the key properties of 1-(3-methyl-4-oxohex-5-en-3-yl)oxypropan-2-yl prop-2-enoate?
1-(3-methyl-4-oxohex-5-en-3-yl)oxypropan-2-yl prop-2-enoate has a molecular weight of 240.30 g/mol, XLogP of 2.04, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-4-oxohex-5-en-3-yl)oxypropan-2-yl prop-2-enoate is sourced from PubChem (CID 89257354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).