ethyl 2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-methylpropanoate

C14H22O4 — CID 22501925

IUPACethyl 2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)C1=CCC2(CC1)OCCO2
InChIInChI=1S/C14H22O4/c1-4-16-12(15)13(2,3)11-5-7-14(8-6-11)17-9-10-18-14/h5H,4,6-10H2,1-3H3
InChIKeyMBHKEPPOPBQPTQ-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.43
Rot. Bonds3

About ethyl 2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-methylpropanoate

ethyl 2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-methylpropanoate (PubChem CID 22501925) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is ethyl 2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-methylpropanoate
PubChem CID22501925
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Nameethyl 2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)C1=CCC2(CC1)OCCO2
InChIInChI=1S/C14H22O4/c1-4-16-12(15)13(2,3)11-5-7-14(8-6-11)17-9-10-18-14/h5H,4,6-10H2,1-3H3
InChIKeyMBHKEPPOPBQPTQ-UHFFFAOYSA-N
XLogP2.43
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-methylpropanoate?
The IUPAC name of ethyl 2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-methylpropanoate (CID 22501925) is ethyl 2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-methylpropanoate.
What is the SMILES notation for ethyl 2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-methylpropanoate?
The canonical SMILES for ethyl 2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-methylpropanoate is CCOC(=O)C(C)(C)C1=CCC2(CC1)OCCO2.
What is the InChIKey of ethyl 2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-methylpropanoate?
The InChIKey is MBHKEPPOPBQPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-4-16-12(15)13(2,3)11-5-7-14(8-6-11)17-9-10-18-14/h5H,4,6-10H2,1-3H3.
What are the key properties of ethyl 2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-methylpropanoate?
ethyl 2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-methylpropanoate has a molecular weight of 254.33 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-methylpropanoate is sourced from PubChem (CID 22501925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).