ethyl (E)-2-(1,3-dioxolan-2-ylmethyl)-3-(furan-2-yl)prop-2-enoate

C13H16O5 — CID 58232580

IUPACethyl (E)-2-(1,3-dioxolan-2-ylmethyl)-3-(furan-2-yl)prop-2-enoate
SMILESCCOC(=O)/C(=C/c1ccco1)CC1OCCO1
InChIInChI=1S/C13H16O5/c1-2-15-13(14)10(8-11-4-3-5-16-11)9-12-17-6-7-18-12/h3-5,8,12H,2,6-7,9H2,1H3/b10-8+
InChIKeyRKKZPNRTXHSYTK-CSKARUKUSA-N
MW252.27 g/mol
LogP1.99
Rot. Bonds5

About ethyl (E)-2-(1,3-dioxolan-2-ylmethyl)-3-(furan-2-yl)prop-2-enoate

ethyl (E)-2-(1,3-dioxolan-2-ylmethyl)-3-(furan-2-yl)prop-2-enoate (PubChem CID 58232580) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is ethyl (E)-2-(1,3-dioxolan-2-ylmethyl)-3-(furan-2-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-(1,3-dioxolan-2-ylmethyl)-3-(furan-2-yl)prop-2-enoate
PubChem CID58232580
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Nameethyl (E)-2-(1,3-dioxolan-2-ylmethyl)-3-(furan-2-yl)prop-2-enoate
SMILESCCOC(=O)/C(=C/c1ccco1)CC1OCCO1
InChIInChI=1S/C13H16O5/c1-2-15-13(14)10(8-11-4-3-5-16-11)9-12-17-6-7-18-12/h3-5,8,12H,2,6-7,9H2,1H3/b10-8+
InChIKeyRKKZPNRTXHSYTK-CSKARUKUSA-N
XLogP1.99
TPSA57.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (E)-2-(1,3-dioxolan-2-ylmethyl)-3-(furan-2-yl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-(1,3-dioxolan-2-ylmethyl)-3-(furan-2-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-2-(1,3-dioxolan-2-ylmethyl)-3-(furan-2-yl)prop-2-enoate (CID 58232580) is ethyl (E)-2-(1,3-dioxolan-2-ylmethyl)-3-(furan-2-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-(1,3-dioxolan-2-ylmethyl)-3-(furan-2-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-2-(1,3-dioxolan-2-ylmethyl)-3-(furan-2-yl)prop-2-enoate is CCOC(=O)/C(=C/c1ccco1)CC1OCCO1.
What is the InChIKey of ethyl (E)-2-(1,3-dioxolan-2-ylmethyl)-3-(furan-2-yl)prop-2-enoate?
The InChIKey is RKKZPNRTXHSYTK-CSKARUKUSA-N. The full InChI is InChI=1S/C13H16O5/c1-2-15-13(14)10(8-11-4-3-5-16-11)9-12-17-6-7-18-12/h3-5,8,12H,2,6-7,9H2,1H3/b10-8+.
What are the key properties of ethyl (E)-2-(1,3-dioxolan-2-ylmethyl)-3-(furan-2-yl)prop-2-enoate?
ethyl (E)-2-(1,3-dioxolan-2-ylmethyl)-3-(furan-2-yl)prop-2-enoate has a molecular weight of 252.27 g/mol, XLogP of 1.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-(1,3-dioxolan-2-ylmethyl)-3-(furan-2-yl)prop-2-enoate is sourced from PubChem (CID 58232580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).