[3-methyl-1-(4-methyl-3-oxopent-4-en-2-yl)oxypentan-3-yl] 2-methylprop-2-enoate

C16H26O4 — CID 89191559

IUPAC[3-methyl-1-(4-methyl-3-oxopent-4-en-2-yl)oxypentan-3-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(CC)CCOC(C)C(=O)C(=C)C
InChIInChI=1S/C16H26O4/c1-8-16(7,20-15(18)12(4)5)9-10-19-13(6)14(17)11(2)3/h13H,2,4,8-10H2,1,3,5-7H3
InChIKeyLEGCJGBAAQGFKM-UHFFFAOYSA-N
MW282.38 g/mol
LogP3.21
Rot. Bonds9

About [3-methyl-1-(4-methyl-3-oxopent-4-en-2-yl)oxypentan-3-yl] 2-methylprop-2-enoate

[3-methyl-1-(4-methyl-3-oxopent-4-en-2-yl)oxypentan-3-yl] 2-methylprop-2-enoate (PubChem CID 89191559) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is [3-methyl-1-(4-methyl-3-oxopent-4-en-2-yl)oxypentan-3-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-methyl-1-(4-methyl-3-oxopent-4-en-2-yl)oxypentan-3-yl] 2-methylprop-2-enoate
PubChem CID89191559
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name[3-methyl-1-(4-methyl-3-oxopent-4-en-2-yl)oxypentan-3-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(CC)CCOC(C)C(=O)C(=C)C
InChIInChI=1S/C16H26O4/c1-8-16(7,20-15(18)12(4)5)9-10-19-13(6)14(17)11(2)3/h13H,2,4,8-10H2,1,3,5-7H3
InChIKeyLEGCJGBAAQGFKM-UHFFFAOYSA-N
XLogP3.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.21
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 [3-methyl-1-(4-methyl-3-oxopent-4-en-2-yl)oxypentan-3-yl] 2-methylprop-2-enoate?
The IUPAC name of [3-methyl-1-(4-methyl-3-oxopent-4-en-2-yl)oxypentan-3-yl] 2-methylprop-2-enoate (CID 89191559) is [3-methyl-1-(4-methyl-3-oxopent-4-en-2-yl)oxypentan-3-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-methyl-1-(4-methyl-3-oxopent-4-en-2-yl)oxypentan-3-yl] 2-methylprop-2-enoate?
The canonical SMILES for [3-methyl-1-(4-methyl-3-oxopent-4-en-2-yl)oxypentan-3-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)(CC)CCOC(C)C(=O)C(=C)C.
What is the InChIKey of [3-methyl-1-(4-methyl-3-oxopent-4-en-2-yl)oxypentan-3-yl] 2-methylprop-2-enoate?
The InChIKey is LEGCJGBAAQGFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O4/c1-8-16(7,20-15(18)12(4)5)9-10-19-13(6)14(17)11(2)3/h13H,2,4,8-10H2,1,3,5-7H3.
What are the key properties of [3-methyl-1-(4-methyl-3-oxopent-4-en-2-yl)oxypentan-3-yl] 2-methylprop-2-enoate?
[3-methyl-1-(4-methyl-3-oxopent-4-en-2-yl)oxypentan-3-yl] 2-methylprop-2-enoate has a molecular weight of 282.38 g/mol, XLogP of 3.21, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-1-(4-methyl-3-oxopent-4-en-2-yl)oxypentan-3-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 89191559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).