ethyl 2-(6,6-dimethyldioxan-3-yl)prop-2-enoate

C11H18O4 — CID 101489335

IUPACethyl 2-(6,6-dimethyldioxan-3-yl)prop-2-enoate
SMILESC=C(C(=O)OCC)C1CCC(C)(C)OO1
InChIInChI=1S/C11H18O4/c1-5-13-10(12)8(2)9-6-7-11(3,4)15-14-9/h9H,2,5-7H2,1,3-4H3
InChIKeySCCTXYOFXXQVHB-UHFFFAOYSA-N
MW214.26 g/mol
LogP1.99
Rot. Bonds3

About ethyl 2-(6,6-dimethyldioxan-3-yl)prop-2-enoate

ethyl 2-(6,6-dimethyldioxan-3-yl)prop-2-enoate (PubChem CID 101489335) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is ethyl 2-(6,6-dimethyldioxan-3-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-(6,6-dimethyldioxan-3-yl)prop-2-enoate
PubChem CID101489335
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Nameethyl 2-(6,6-dimethyldioxan-3-yl)prop-2-enoate
SMILESC=C(C(=O)OCC)C1CCC(C)(C)OO1
InChIInChI=1S/C11H18O4/c1-5-13-10(12)8(2)9-6-7-11(3,4)15-14-9/h9H,2,5-7H2,1,3-4H3
InChIKeySCCTXYOFXXQVHB-UHFFFAOYSA-N
XLogP1.99
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl 2-[acetyloxy(cyclohexyl)methyl]prop-2-enoate
CID 102177746
6-Butyl-2,2-dimethyl-5-methylideneoxan-4-one
CID 11183194
Octanoic acid, 3-(acetyloxy)-2-methylene-, methyl ester
CID 11458828
Undecanoic acid, 3-(acetyloxy)-2-methylene-, methyl ester
CID 11737315
Methyl 3-acetyloxy-2-methylideneheptanoate
CID 15683410
(3R,4S,5R,6S)-4-methoxy-3,5-dimethyl-6-prop-1-en-2-yloxan-2-one
CID 60066560
7-O-tert-butyl 1-O-methyl (2S,4S)-2-methyl-6-methylidene-4-propan-2-yloxyheptanedioate
CID 89377447
Methyl 2-(oxan-2-yl)prop-2-enoate
CID 89810885
Tert-butyl 2-[3-(3-methyl-5-methylidenecyclohexyl)propanoyloxymethyl]prop-2-enoate
CID 130346661
[1-(2-Oxo-2-propan-2-yloxyethyl)cyclohexyl] 2-methylprop-2-enoate
CID 155152411
[1-[2-(2-Methylidenecyclopentyl)oxy-2-oxoethyl]cyclohexyl] 2-methylprop-2-enoate
CID 163779935
[3-(2-Methylprop-2-enoylperoxy)-3-oxopropyl] 2-methylideneheptanoate
CID 175362123

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6,6-dimethyldioxan-3-yl)prop-2-enoate?
The IUPAC name of ethyl 2-(6,6-dimethyldioxan-3-yl)prop-2-enoate (CID 101489335) is ethyl 2-(6,6-dimethyldioxan-3-yl)prop-2-enoate.
What is the SMILES notation for ethyl 2-(6,6-dimethyldioxan-3-yl)prop-2-enoate?
The canonical SMILES for ethyl 2-(6,6-dimethyldioxan-3-yl)prop-2-enoate is C=C(C(=O)OCC)C1CCC(C)(C)OO1.
What is the InChIKey of ethyl 2-(6,6-dimethyldioxan-3-yl)prop-2-enoate?
The InChIKey is SCCTXYOFXXQVHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4/c1-5-13-10(12)8(2)9-6-7-11(3,4)15-14-9/h9H,2,5-7H2,1,3-4H3.
What are the key properties of ethyl 2-(6,6-dimethyldioxan-3-yl)prop-2-enoate?
ethyl 2-(6,6-dimethyldioxan-3-yl)prop-2-enoate has a molecular weight of 214.26 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6,6-dimethyldioxan-3-yl)prop-2-enoate is sourced from PubChem (CID 101489335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).