1,4-dioxaspiro[4.5]decan-3-ylmethyl 2-methylprop-2-enoate

C13H20O4 — CID 22129412

IUPAC1,4-dioxaspiro[4.5]decan-3-ylmethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1COC2(CCCCC2)O1
InChIInChI=1S/C13H20O4/c1-10(2)12(14)15-8-11-9-16-13(17-11)6-4-3-5-7-13/h11H,1,3-9H2,2H3
InChIKeyQCYRRLREHQZCCZ-UHFFFAOYSA-N
MW240.30 g/mol
LogP2.18
Rot. Bonds3

About 1,4-dioxaspiro[4.5]decan-3-ylmethyl 2-methylprop-2-enoate

1,4-dioxaspiro[4.5]decan-3-ylmethyl 2-methylprop-2-enoate (PubChem CID 22129412) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is 1,4-dioxaspiro[4.5]decan-3-ylmethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1,4-dioxaspiro[4.5]decan-3-ylmethyl 2-methylprop-2-enoate
PubChem CID22129412
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name1,4-dioxaspiro[4.5]decan-3-ylmethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1COC2(CCCCC2)O1
InChIInChI=1S/C13H20O4/c1-10(2)12(14)15-8-11-9-16-13(17-11)6-4-3-5-7-13/h11H,1,3-9H2,2H3
InChIKeyQCYRRLREHQZCCZ-UHFFFAOYSA-N
XLogP2.18
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.18
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 1,4-dioxaspiro[4.5]decan-3-ylmethyl 2-methylprop-2-enoate?
The IUPAC name of 1,4-dioxaspiro[4.5]decan-3-ylmethyl 2-methylprop-2-enoate (CID 22129412) is 1,4-dioxaspiro[4.5]decan-3-ylmethyl 2-methylprop-2-enoate.
What is the SMILES notation for 1,4-dioxaspiro[4.5]decan-3-ylmethyl 2-methylprop-2-enoate?
The canonical SMILES for 1,4-dioxaspiro[4.5]decan-3-ylmethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC1COC2(CCCCC2)O1.
What is the InChIKey of 1,4-dioxaspiro[4.5]decan-3-ylmethyl 2-methylprop-2-enoate?
The InChIKey is QCYRRLREHQZCCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-10(2)12(14)15-8-11-9-16-13(17-11)6-4-3-5-7-13/h11H,1,3-9H2,2H3.
What are the key properties of 1,4-dioxaspiro[4.5]decan-3-ylmethyl 2-methylprop-2-enoate?
1,4-dioxaspiro[4.5]decan-3-ylmethyl 2-methylprop-2-enoate has a molecular weight of 240.30 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxaspiro[4.5]decan-3-ylmethyl 2-methylprop-2-enoate is sourced from PubChem (CID 22129412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).