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

C17H28O4 — CID 89046807

IUPAC[4-(3,5-dimethyl-4-oxohex-5-en-3-yl)oxy-2-methylbutan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(C)CCOC(C)(CC)C(=O)C(=C)C
InChIInChI=1S/C17H28O4/c1-9-17(8,14(18)12(2)3)20-11-10-16(6,7)21-15(19)13(4)5/h2,4,9-11H2,1,3,5-8H3
InChIKeyABFPDEYNVMKZLV-UHFFFAOYSA-N
MW296.41 g/mol
LogP3.60
Rot. Bonds9

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

[4-(3,5-dimethyl-4-oxohex-5-en-3-yl)oxy-2-methylbutan-2-yl] 2-methylprop-2-enoate (PubChem CID 89046807) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is [4-(3,5-dimethyl-4-oxohex-5-en-3-yl)oxy-2-methylbutan-2-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-(3,5-dimethyl-4-oxohex-5-en-3-yl)oxy-2-methylbutan-2-yl] 2-methylprop-2-enoate
PubChem CID89046807
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Name[4-(3,5-dimethyl-4-oxohex-5-en-3-yl)oxy-2-methylbutan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(C)CCOC(C)(CC)C(=O)C(=C)C
InChIInChI=1S/C17H28O4/c1-9-17(8,14(18)12(2)3)20-11-10-16(6,7)21-15(19)13(4)5/h2,4,9-11H2,1,3,5-8H3
InChIKeyABFPDEYNVMKZLV-UHFFFAOYSA-N
XLogP3.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.60
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 [4-(3,5-dimethyl-4-oxohex-5-en-3-yl)oxy-2-methylbutan-2-yl] 2-methylprop-2-enoate?
The IUPAC name of [4-(3,5-dimethyl-4-oxohex-5-en-3-yl)oxy-2-methylbutan-2-yl] 2-methylprop-2-enoate (CID 89046807) is [4-(3,5-dimethyl-4-oxohex-5-en-3-yl)oxy-2-methylbutan-2-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-(3,5-dimethyl-4-oxohex-5-en-3-yl)oxy-2-methylbutan-2-yl] 2-methylprop-2-enoate?
The canonical SMILES for [4-(3,5-dimethyl-4-oxohex-5-en-3-yl)oxy-2-methylbutan-2-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)(C)CCOC(C)(CC)C(=O)C(=C)C.
What is the InChIKey of [4-(3,5-dimethyl-4-oxohex-5-en-3-yl)oxy-2-methylbutan-2-yl] 2-methylprop-2-enoate?
The InChIKey is ABFPDEYNVMKZLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O4/c1-9-17(8,14(18)12(2)3)20-11-10-16(6,7)21-15(19)13(4)5/h2,4,9-11H2,1,3,5-8H3.
What are the key properties of [4-(3,5-dimethyl-4-oxohex-5-en-3-yl)oxy-2-methylbutan-2-yl] 2-methylprop-2-enoate?
[4-(3,5-dimethyl-4-oxohex-5-en-3-yl)oxy-2-methylbutan-2-yl] 2-methylprop-2-enoate has a molecular weight of 296.41 g/mol, XLogP of 3.60, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,5-dimethyl-4-oxohex-5-en-3-yl)oxy-2-methylbutan-2-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 89046807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).