5-[(2-methylpropan-2-yl)oxy]pentyl 2-methylprop-2-enoate

C13H24O3 — CID 167430528

IUPAC5-[(2-methylpropan-2-yl)oxy]pentyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCOC(C)(C)C
InChIInChI=1S/C13H24O3/c1-11(2)12(14)15-9-7-6-8-10-16-13(3,4)5/h1,6-10H2,2-5H3
InChIKeyXBLIOAHADNGJFU-UHFFFAOYSA-N
MW228.33 g/mol
LogP3.09
Rot. Bonds7

About 5-[(2-methylpropan-2-yl)oxy]pentyl 2-methylprop-2-enoate

5-[(2-methylpropan-2-yl)oxy]pentyl 2-methylprop-2-enoate (PubChem CID 167430528) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is 5-[(2-methylpropan-2-yl)oxy]pentyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name5-[(2-methylpropan-2-yl)oxy]pentyl 2-methylprop-2-enoate
PubChem CID167430528
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Name5-[(2-methylpropan-2-yl)oxy]pentyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCOC(C)(C)C
InChIInChI=1S/C13H24O3/c1-11(2)12(14)15-9-7-6-8-10-16-13(3,4)5/h1,6-10H2,2-5H3
InChIKeyXBLIOAHADNGJFU-UHFFFAOYSA-N
XLogP3.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-methylpropan-2-yl)oxy]pentyl 2-methylprop-2-enoate?
The IUPAC name of 5-[(2-methylpropan-2-yl)oxy]pentyl 2-methylprop-2-enoate (CID 167430528) is 5-[(2-methylpropan-2-yl)oxy]pentyl 2-methylprop-2-enoate.
What is the SMILES notation for 5-[(2-methylpropan-2-yl)oxy]pentyl 2-methylprop-2-enoate?
The canonical SMILES for 5-[(2-methylpropan-2-yl)oxy]pentyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCOC(C)(C)C.
What is the InChIKey of 5-[(2-methylpropan-2-yl)oxy]pentyl 2-methylprop-2-enoate?
The InChIKey is XBLIOAHADNGJFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3/c1-11(2)12(14)15-9-7-6-8-10-16-13(3,4)5/h1,6-10H2,2-5H3.
What are the key properties of 5-[(2-methylpropan-2-yl)oxy]pentyl 2-methylprop-2-enoate?
5-[(2-methylpropan-2-yl)oxy]pentyl 2-methylprop-2-enoate has a molecular weight of 228.33 g/mol, XLogP of 3.09, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methylpropan-2-yl)oxy]pentyl 2-methylprop-2-enoate is sourced from PubChem (CID 167430528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).