[1-(3,5-dimethyl-4-oxohex-5-en-3-yl)oxy-2,3-dimethylpentan-3-yl] 2-methylprop-2-enoate

C19H32O4 — CID 89040365

IUPAC[1-(3,5-dimethyl-4-oxohex-5-en-3-yl)oxy-2,3-dimethylpentan-3-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(CC)C(C)COC(C)(CC)C(=O)C(=C)C
InChIInChI=1S/C19H32O4/c1-10-18(8,23-17(21)14(5)6)15(7)12-22-19(9,11-2)16(20)13(3)4/h15H,3,5,10-12H2,1-2,4,6-9H3
InChIKeyPTILVOLIKWIIRN-UHFFFAOYSA-N
MW324.46 g/mol
LogP4.24
Rot. Bonds10

About [1-(3,5-dimethyl-4-oxohex-5-en-3-yl)oxy-2,3-dimethylpentan-3-yl] 2-methylprop-2-enoate

[1-(3,5-dimethyl-4-oxohex-5-en-3-yl)oxy-2,3-dimethylpentan-3-yl] 2-methylprop-2-enoate (PubChem CID 89040365) has the molecular formula C19H32O4 and a molecular weight of 324.46 g/mol. Its IUPAC name is [1-(3,5-dimethyl-4-oxohex-5-en-3-yl)oxy-2,3-dimethylpentan-3-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[1-(3,5-dimethyl-4-oxohex-5-en-3-yl)oxy-2,3-dimethylpentan-3-yl] 2-methylprop-2-enoate
PubChem CID89040365
Molecular FormulaC19H32O4
Molecular Weight324.46 g/mol
Exact Mass324.23
IUPAC Name[1-(3,5-dimethyl-4-oxohex-5-en-3-yl)oxy-2,3-dimethylpentan-3-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(CC)C(C)COC(C)(CC)C(=O)C(=C)C
InChIInChI=1S/C19H32O4/c1-10-18(8,23-17(21)14(5)6)15(7)12-22-19(9,11-2)16(20)13(3)4/h15H,3,5,10-12H2,1-2,4,6-9H3
InChIKeyPTILVOLIKWIIRN-UHFFFAOYSA-N
XLogP4.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [1-(3,5-dimethyl-4-oxohex-5-en-3-yl)oxy-2,3-dimethylpentan-3-yl] 2-methylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-(3,5-dimethyl-4-oxohex-5-en-3-yl)oxy-2,3-dimethylpentan-3-yl] 2-methylprop-2-enoate?
The IUPAC name of [1-(3,5-dimethyl-4-oxohex-5-en-3-yl)oxy-2,3-dimethylpentan-3-yl] 2-methylprop-2-enoate (CID 89040365) is [1-(3,5-dimethyl-4-oxohex-5-en-3-yl)oxy-2,3-dimethylpentan-3-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [1-(3,5-dimethyl-4-oxohex-5-en-3-yl)oxy-2,3-dimethylpentan-3-yl] 2-methylprop-2-enoate?
The canonical SMILES for [1-(3,5-dimethyl-4-oxohex-5-en-3-yl)oxy-2,3-dimethylpentan-3-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)(CC)C(C)COC(C)(CC)C(=O)C(=C)C.
What is the InChIKey of [1-(3,5-dimethyl-4-oxohex-5-en-3-yl)oxy-2,3-dimethylpentan-3-yl] 2-methylprop-2-enoate?
The InChIKey is PTILVOLIKWIIRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O4/c1-10-18(8,23-17(21)14(5)6)15(7)12-22-19(9,11-2)16(20)13(3)4/h15H,3,5,10-12H2,1-2,4,6-9H3.
What are the key properties of [1-(3,5-dimethyl-4-oxohex-5-en-3-yl)oxy-2,3-dimethylpentan-3-yl] 2-methylprop-2-enoate?
[1-(3,5-dimethyl-4-oxohex-5-en-3-yl)oxy-2,3-dimethylpentan-3-yl] 2-methylprop-2-enoate has a molecular weight of 324.46 g/mol, XLogP of 4.24, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,5-dimethyl-4-oxohex-5-en-3-yl)oxy-2,3-dimethylpentan-3-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 89040365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).