[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] 4-methyl-2-methylidenehexanoate

C17H32O3 — CID 123197969

IUPAC[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] 4-methyl-2-methylidenehexanoate
SMILESC=C(CC(C)CC)C(=O)OC(C)(C)CCOC(C)(C)C
InChIInChI=1S/C17H32O3/c1-9-13(2)12-14(3)15(18)20-17(7,8)10-11-19-16(4,5)6/h13H,3,9-12H2,1-2,4-8H3
InChIKeyPJPUUPVXNJOZMO-UHFFFAOYSA-N
MW284.44 g/mol
LogP4.51
Rot. Bonds8

About [2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] 4-methyl-2-methylidenehexanoate

[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] 4-methyl-2-methylidenehexanoate (PubChem CID 123197969) has the molecular formula C17H32O3 and a molecular weight of 284.44 g/mol. Its IUPAC name is [2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] 4-methyl-2-methylidenehexanoate.

Molecular Properties

Compound Name[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] 4-methyl-2-methylidenehexanoate
PubChem CID123197969
Molecular FormulaC17H32O3
Molecular Weight284.44 g/mol
Exact Mass284.24
IUPAC Name[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] 4-methyl-2-methylidenehexanoate
SMILESC=C(CC(C)CC)C(=O)OC(C)(C)CCOC(C)(C)C
InChIInChI=1S/C17H32O3/c1-9-13(2)12-14(3)15(18)20-17(7,8)10-11-19-16(4,5)6/h13H,3,9-12H2,1-2,4-8H3
InChIKeyPJPUUPVXNJOZMO-UHFFFAOYSA-N
XLogP4.51
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.44
LogP ≤ 54.51
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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Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] 4-methyl-2-methylidenehexanoate?
The IUPAC name of [2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] 4-methyl-2-methylidenehexanoate (CID 123197969) is [2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] 4-methyl-2-methylidenehexanoate.
What is the SMILES notation for [2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] 4-methyl-2-methylidenehexanoate?
The canonical SMILES for [2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] 4-methyl-2-methylidenehexanoate is C=C(CC(C)CC)C(=O)OC(C)(C)CCOC(C)(C)C.
What is the InChIKey of [2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] 4-methyl-2-methylidenehexanoate?
The InChIKey is PJPUUPVXNJOZMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O3/c1-9-13(2)12-14(3)15(18)20-17(7,8)10-11-19-16(4,5)6/h13H,3,9-12H2,1-2,4-8H3.
What are the key properties of [2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] 4-methyl-2-methylidenehexanoate?
[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] 4-methyl-2-methylidenehexanoate has a molecular weight of 284.44 g/mol, XLogP of 4.51, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] 4-methyl-2-methylidenehexanoate is sourced from PubChem (CID 123197969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).