[1-(1,4-dioxepan-2-yloxy)-1-oxopropan-2-yl] 2-methylprop-2-enoate

C12H18O6 — CID 59638102

IUPAC[1-(1,4-dioxepan-2-yloxy)-1-oxopropan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)C(=O)OC1COCCCO1
InChIInChI=1S/C12H18O6/c1-8(2)11(13)17-9(3)12(14)18-10-7-15-5-4-6-16-10/h9-10H,1,4-7H2,2-3H3
InChIKeyCGJVXGFAPWMYNW-UHFFFAOYSA-N
MW258.27 g/mol
LogP0.80
Rot. Bonds4

About [1-(1,4-dioxepan-2-yloxy)-1-oxopropan-2-yl] 2-methylprop-2-enoate

[1-(1,4-dioxepan-2-yloxy)-1-oxopropan-2-yl] 2-methylprop-2-enoate (PubChem CID 59638102) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is [1-(1,4-dioxepan-2-yloxy)-1-oxopropan-2-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[1-(1,4-dioxepan-2-yloxy)-1-oxopropan-2-yl] 2-methylprop-2-enoate
PubChem CID59638102
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Name[1-(1,4-dioxepan-2-yloxy)-1-oxopropan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)C(=O)OC1COCCCO1
InChIInChI=1S/C12H18O6/c1-8(2)11(13)17-9(3)12(14)18-10-7-15-5-4-6-16-10/h9-10H,1,4-7H2,2-3H3
InChIKeyCGJVXGFAPWMYNW-UHFFFAOYSA-N
XLogP0.80
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 50.80
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

ethane;[1-(1,4-oxathian-2-yloxy)-1-oxopropan-2-yl] 2-methylprop-2-enoate
CID 143850767
1,3-dioxolan-4-yl 2-methylprop-2-enoate
CID 118057422
(8-methyl-1,4-dioxocan-2-yl) 2-methylprop-2-enoate
CID 58183602
oxiran-2-yl 2-methylprop-2-enoate
CID 20678066
oxolan-2-yl 2-methylprop-2-eneperoxoate
CID 141130125
2-(1,4-dioxan-2-yloxy)ethyl 2-methylprop-2-enoate
CID 156693820
(6-ethoxy-1,4,7-trioxonan-2-yl) 2-methylprop-2-enoate
CID 138705758
[1-oxo-1-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]propan-2-yl] 2-methylprop-2-enoate
CID 70671929
[1-oxo-1-[1-oxo-1-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]propan-2-yl]oxypropan-2-yl] 2-methylprop-2-enoate
CID 89393689
1-[(2-methylpropan-2-yl)oxy]ethyl 2-methylprop-2-enoate
CID 22051873
[2-(1,4-dioxocan-2-yloxy)-2-oxoethyl] prop-2-enoate
CID 59638041
propan-2-yl 2-methylprop-2-enoate
CID 146421311

Frequently Asked Questions

What is the IUPAC name of [1-(1,4-dioxepan-2-yloxy)-1-oxopropan-2-yl] 2-methylprop-2-enoate?
The IUPAC name of [1-(1,4-dioxepan-2-yloxy)-1-oxopropan-2-yl] 2-methylprop-2-enoate (CID 59638102) is [1-(1,4-dioxepan-2-yloxy)-1-oxopropan-2-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [1-(1,4-dioxepan-2-yloxy)-1-oxopropan-2-yl] 2-methylprop-2-enoate?
The canonical SMILES for [1-(1,4-dioxepan-2-yloxy)-1-oxopropan-2-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)C(=O)OC1COCCCO1.
What is the InChIKey of [1-(1,4-dioxepan-2-yloxy)-1-oxopropan-2-yl] 2-methylprop-2-enoate?
The InChIKey is CGJVXGFAPWMYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O6/c1-8(2)11(13)17-9(3)12(14)18-10-7-15-5-4-6-16-10/h9-10H,1,4-7H2,2-3H3.
What are the key properties of [1-(1,4-dioxepan-2-yloxy)-1-oxopropan-2-yl] 2-methylprop-2-enoate?
[1-(1,4-dioxepan-2-yloxy)-1-oxopropan-2-yl] 2-methylprop-2-enoate has a molecular weight of 258.27 g/mol, XLogP of 0.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,4-dioxepan-2-yloxy)-1-oxopropan-2-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 59638102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).