ethyl 3-(1,4-dioxaspiro[4.5]decan-8-yl)prop-2-enoate

C13H20O4 — CID 76637550

IUPACethyl 3-(1,4-dioxaspiro[4.5]decan-8-yl)prop-2-enoate
SMILESCCOC(=O)C=CC1CCC2(CC1)OCCO2
InChIInChI=1S/C13H20O4/c1-2-15-12(14)4-3-11-5-7-13(8-6-11)16-9-10-17-13/h3-4,11H,2,5-10H2,1H3
InChIKeyLBCIUUCNJXGWHX-UHFFFAOYSA-N
MW240.30 g/mol
LogP2.04
Rot. Bonds3

About ethyl 3-(1,4-dioxaspiro[4.5]decan-8-yl)prop-2-enoate

ethyl 3-(1,4-dioxaspiro[4.5]decan-8-yl)prop-2-enoate (PubChem CID 76637550) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is ethyl 3-(1,4-dioxaspiro[4.5]decan-8-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(1,4-dioxaspiro[4.5]decan-8-yl)prop-2-enoate
PubChem CID76637550
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Nameethyl 3-(1,4-dioxaspiro[4.5]decan-8-yl)prop-2-enoate
SMILESCCOC(=O)C=CC1CCC2(CC1)OCCO2
InChIInChI=1S/C13H20O4/c1-2-15-12(14)4-3-11-5-7-13(8-6-11)16-9-10-17-13/h3-4,11H,2,5-10H2,1H3
InChIKeyLBCIUUCNJXGWHX-UHFFFAOYSA-N
XLogP2.04
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.04
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 3-(1,4-dioxaspiro[4.5]decan-8-yl)prop-2-enoate?
The IUPAC name of ethyl 3-(1,4-dioxaspiro[4.5]decan-8-yl)prop-2-enoate (CID 76637550) is ethyl 3-(1,4-dioxaspiro[4.5]decan-8-yl)prop-2-enoate.
What is the SMILES notation for ethyl 3-(1,4-dioxaspiro[4.5]decan-8-yl)prop-2-enoate?
The canonical SMILES for ethyl 3-(1,4-dioxaspiro[4.5]decan-8-yl)prop-2-enoate is CCOC(=O)C=CC1CCC2(CC1)OCCO2.
What is the InChIKey of ethyl 3-(1,4-dioxaspiro[4.5]decan-8-yl)prop-2-enoate?
The InChIKey is LBCIUUCNJXGWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-2-15-12(14)4-3-11-5-7-13(8-6-11)16-9-10-17-13/h3-4,11H,2,5-10H2,1H3.
What are the key properties of ethyl 3-(1,4-dioxaspiro[4.5]decan-8-yl)prop-2-enoate?
ethyl 3-(1,4-dioxaspiro[4.5]decan-8-yl)prop-2-enoate has a molecular weight of 240.30 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1,4-dioxaspiro[4.5]decan-8-yl)prop-2-enoate is sourced from PubChem (CID 76637550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).