(6-ethoxy-1,4,7-trioxonan-2-yl) 2-methylprop-2-enoate

C12H20O6 — CID 138705758

IUPAC(6-ethoxy-1,4,7-trioxonan-2-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1COCC(OCC)OCCO1
InChIInChI=1S/C12H20O6/c1-4-15-10-7-14-8-11(17-6-5-16-10)18-12(13)9(2)3/h10-11H,2,4-8H2,1,3H3
InChIKeyUSUBFHNHVDYRTO-UHFFFAOYSA-N
MW260.29 g/mol
LogP0.86
Rot. Bonds4

About (6-ethoxy-1,4,7-trioxonan-2-yl) 2-methylprop-2-enoate

(6-ethoxy-1,4,7-trioxonan-2-yl) 2-methylprop-2-enoate (PubChem CID 138705758) has the molecular formula C12H20O6 and a molecular weight of 260.29 g/mol. Its IUPAC name is (6-ethoxy-1,4,7-trioxonan-2-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(6-ethoxy-1,4,7-trioxonan-2-yl) 2-methylprop-2-enoate
PubChem CID138705758
Molecular FormulaC12H20O6
Molecular Weight260.29 g/mol
Exact Mass260.13
IUPAC Name(6-ethoxy-1,4,7-trioxonan-2-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1COCC(OCC)OCCO1
InChIInChI=1S/C12H20O6/c1-4-15-10-7-14-8-11(17-6-5-16-10)18-12(13)9(2)3/h10-11H,2,4-8H2,1,3H3
InChIKeyUSUBFHNHVDYRTO-UHFFFAOYSA-N
XLogP0.86
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,3-dioxolan-4-yl 2-methylprop-2-enoate
CID 118057422
oxiran-2-yl 2-methylprop-2-enoate
CID 20678066
2-(1,4-dioxan-2-yloxy)ethyl 2-methylprop-2-enoate
CID 156693820
bis(1,4-dioxan-2-yl) propanedioate
CID 66931654
[(4S,5R)-4-ethoxy-5-ethyloxolan-3-yl] 2-methylprop-2-enoate
CID 142978629
(4-ethoxycyclohexyl) 2-methylprop-2-enoate
CID 147130930
(6-ethoxy-1,4,7-trioxonan-2-yl) prop-2-enoate;nonadecan-2-yl prop-2-enoate
CID 138705768
(6-ethoxy-1,4,7-trioxonan-2-yl) prop-2-enoate;octadecan-2-yl prop-2-enoate
CID 138705747
bis(1,4-dioxan-2-yl) butanedioate
CID 174800300
(8-methyl-1,4-dioxocan-2-yl) 2-methylprop-2-enoate
CID 58183602
[1-(1,4-dioxepan-2-yloxy)-1-oxopropan-2-yl] 2-methylprop-2-enoate
CID 59638102
(5,6-dimethyl-1,4-dioxan-2-yl) 2-methylprop-2-enoate
CID 58183676

Frequently Asked Questions

What is the IUPAC name of (6-ethoxy-1,4,7-trioxonan-2-yl) 2-methylprop-2-enoate?
The IUPAC name of (6-ethoxy-1,4,7-trioxonan-2-yl) 2-methylprop-2-enoate (CID 138705758) is (6-ethoxy-1,4,7-trioxonan-2-yl) 2-methylprop-2-enoate.
What is the SMILES notation for (6-ethoxy-1,4,7-trioxonan-2-yl) 2-methylprop-2-enoate?
The canonical SMILES for (6-ethoxy-1,4,7-trioxonan-2-yl) 2-methylprop-2-enoate is C=C(C)C(=O)OC1COCC(OCC)OCCO1.
What is the InChIKey of (6-ethoxy-1,4,7-trioxonan-2-yl) 2-methylprop-2-enoate?
The InChIKey is USUBFHNHVDYRTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O6/c1-4-15-10-7-14-8-11(17-6-5-16-10)18-12(13)9(2)3/h10-11H,2,4-8H2,1,3H3.
What are the key properties of (6-ethoxy-1,4,7-trioxonan-2-yl) 2-methylprop-2-enoate?
(6-ethoxy-1,4,7-trioxonan-2-yl) 2-methylprop-2-enoate has a molecular weight of 260.29 g/mol, XLogP of 0.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-ethoxy-1,4,7-trioxonan-2-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 138705758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).