ethyl 2-(1,4-dioxan-2-ylmethyl)prop-2-enoate

C10H16O4 — CID 162408665

IUPACethyl 2-(1,4-dioxan-2-ylmethyl)prop-2-enoate
SMILESC=C(CC1COCCO1)C(=O)OCC
InChIInChI=1S/C10H16O4/c1-3-13-10(11)8(2)6-9-7-12-4-5-14-9/h9H,2-7H2,1H3
InChIKeySDZBWAUOVFJXFT-UHFFFAOYSA-N
MW200.23 g/mol
LogP0.91
Rot. Bonds4

About ethyl 2-(1,4-dioxan-2-ylmethyl)prop-2-enoate

ethyl 2-(1,4-dioxan-2-ylmethyl)prop-2-enoate (PubChem CID 162408665) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is ethyl 2-(1,4-dioxan-2-ylmethyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-(1,4-dioxan-2-ylmethyl)prop-2-enoate
PubChem CID162408665
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Nameethyl 2-(1,4-dioxan-2-ylmethyl)prop-2-enoate
SMILESC=C(CC1COCCO1)C(=O)OCC
InChIInChI=1S/C10H16O4/c1-3-13-10(11)8(2)6-9-7-12-4-5-14-9/h9H,2-7H2,1H3
InChIKeySDZBWAUOVFJXFT-UHFFFAOYSA-N
XLogP0.91
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 50.91
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-(1,4-dioxan-2-ylmethyl)prop-2-enoate?
The IUPAC name of ethyl 2-(1,4-dioxan-2-ylmethyl)prop-2-enoate (CID 162408665) is ethyl 2-(1,4-dioxan-2-ylmethyl)prop-2-enoate.
What is the SMILES notation for ethyl 2-(1,4-dioxan-2-ylmethyl)prop-2-enoate?
The canonical SMILES for ethyl 2-(1,4-dioxan-2-ylmethyl)prop-2-enoate is C=C(CC1COCCO1)C(=O)OCC.
What is the InChIKey of ethyl 2-(1,4-dioxan-2-ylmethyl)prop-2-enoate?
The InChIKey is SDZBWAUOVFJXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4/c1-3-13-10(11)8(2)6-9-7-12-4-5-14-9/h9H,2-7H2,1H3.
What are the key properties of ethyl 2-(1,4-dioxan-2-ylmethyl)prop-2-enoate?
ethyl 2-(1,4-dioxan-2-ylmethyl)prop-2-enoate has a molecular weight of 200.23 g/mol, XLogP of 0.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,4-dioxan-2-ylmethyl)prop-2-enoate is sourced from PubChem (CID 162408665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).