(3,5-dimethyl-4-oxohex-5-en-2-yl) 2-methylprop-2-enoate

C12H18O3 — CID 23565560

IUPAC(3,5-dimethyl-4-oxohex-5-en-2-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)C(C)C(=O)C(=C)C
InChIInChI=1S/C12H18O3/c1-7(2)11(13)9(5)10(6)15-12(14)8(3)4/h9-10H,1,3H2,2,4-6H3
InChIKeyRBAHKDLQJMASFU-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.28
Rot. Bonds5

About (3,5-dimethyl-4-oxohex-5-en-2-yl) 2-methylprop-2-enoate

(3,5-dimethyl-4-oxohex-5-en-2-yl) 2-methylprop-2-enoate (PubChem CID 23565560) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is (3,5-dimethyl-4-oxohex-5-en-2-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(3,5-dimethyl-4-oxohex-5-en-2-yl) 2-methylprop-2-enoate
PubChem CID23565560
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name(3,5-dimethyl-4-oxohex-5-en-2-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)C(C)C(=O)C(=C)C
InChIInChI=1S/C12H18O3/c1-7(2)11(13)9(5)10(6)15-12(14)8(3)4/h9-10H,1,3H2,2,4-6H3
InChIKeyRBAHKDLQJMASFU-UHFFFAOYSA-N
XLogP2.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.28
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-4-oxohex-5-en-2-yl) 2-methylprop-2-enoate?
The IUPAC name of (3,5-dimethyl-4-oxohex-5-en-2-yl) 2-methylprop-2-enoate (CID 23565560) is (3,5-dimethyl-4-oxohex-5-en-2-yl) 2-methylprop-2-enoate.
What is the SMILES notation for (3,5-dimethyl-4-oxohex-5-en-2-yl) 2-methylprop-2-enoate?
The canonical SMILES for (3,5-dimethyl-4-oxohex-5-en-2-yl) 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)C(C)C(=O)C(=C)C.
What is the InChIKey of (3,5-dimethyl-4-oxohex-5-en-2-yl) 2-methylprop-2-enoate?
The InChIKey is RBAHKDLQJMASFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-7(2)11(13)9(5)10(6)15-12(14)8(3)4/h9-10H,1,3H2,2,4-6H3.
What are the key properties of (3,5-dimethyl-4-oxohex-5-en-2-yl) 2-methylprop-2-enoate?
(3,5-dimethyl-4-oxohex-5-en-2-yl) 2-methylprop-2-enoate has a molecular weight of 210.27 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-4-oxohex-5-en-2-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 23565560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).