ethyl 2-(5,5-dimethyl-1,3-dioxan-2-yl)prop-2-enoate

C11H18O4 — CID 175088425

IUPACethyl 2-(5,5-dimethyl-1,3-dioxan-2-yl)prop-2-enoate
SMILESC=C(C(=O)OCC)C1OCC(C)(C)CO1
InChIInChI=1S/C11H18O4/c1-5-13-9(12)8(2)10-14-6-11(3,4)7-15-10/h10H,2,5-7H2,1,3-4H3
InChIKeyCJPCGKTWNWULNB-UHFFFAOYSA-N
MW214.26 g/mol
LogP1.50
Rot. Bonds3

About ethyl 2-(5,5-dimethyl-1,3-dioxan-2-yl)prop-2-enoate

ethyl 2-(5,5-dimethyl-1,3-dioxan-2-yl)prop-2-enoate (PubChem CID 175088425) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is ethyl 2-(5,5-dimethyl-1,3-dioxan-2-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-(5,5-dimethyl-1,3-dioxan-2-yl)prop-2-enoate
PubChem CID175088425
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Nameethyl 2-(5,5-dimethyl-1,3-dioxan-2-yl)prop-2-enoate
SMILESC=C(C(=O)OCC)C1OCC(C)(C)CO1
InChIInChI=1S/C11H18O4/c1-5-13-9(12)8(2)10-14-6-11(3,4)7-15-10/h10H,2,5-7H2,1,3-4H3
InChIKeyCJPCGKTWNWULNB-UHFFFAOYSA-N
XLogP1.50
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 ≤ 51.50
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 ethyl 2-(5,5-dimethyl-1,3-dioxan-2-yl)prop-2-enoate?
The IUPAC name of ethyl 2-(5,5-dimethyl-1,3-dioxan-2-yl)prop-2-enoate (CID 175088425) is ethyl 2-(5,5-dimethyl-1,3-dioxan-2-yl)prop-2-enoate.
What is the SMILES notation for ethyl 2-(5,5-dimethyl-1,3-dioxan-2-yl)prop-2-enoate?
The canonical SMILES for ethyl 2-(5,5-dimethyl-1,3-dioxan-2-yl)prop-2-enoate is C=C(C(=O)OCC)C1OCC(C)(C)CO1.
What is the InChIKey of ethyl 2-(5,5-dimethyl-1,3-dioxan-2-yl)prop-2-enoate?
The InChIKey is CJPCGKTWNWULNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4/c1-5-13-9(12)8(2)10-14-6-11(3,4)7-15-10/h10H,2,5-7H2,1,3-4H3.
What are the key properties of ethyl 2-(5,5-dimethyl-1,3-dioxan-2-yl)prop-2-enoate?
ethyl 2-(5,5-dimethyl-1,3-dioxan-2-yl)prop-2-enoate has a molecular weight of 214.26 g/mol, XLogP of 1.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5,5-dimethyl-1,3-dioxan-2-yl)prop-2-enoate is sourced from PubChem (CID 175088425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).