2-[(8E)-8-ethylidene-1,4-dioxaspiro[4.5]decan-6-yl]-2-methylpropanoic acid

C14H22O4 — CID 101423091

IUPAC2-[(8E)-8-ethylidene-1,4-dioxaspiro[4.5]decan-6-yl]-2-methylpropanoic acid
SMILESC/C=C1\CCC2(OCCO2)C(C(C)(C)C(=O)O)C1
InChIInChI=1S/C14H22O4/c1-4-10-5-6-14(17-7-8-18-14)11(9-10)13(2,3)12(15)16/h4,11H,5-9H2,1-3H3,(H,15,16)/b10-4+
InChIKeyPYJHTBFJKPKOFH-ONNFQVAWSA-N
MW254.33 g/mol
LogP2.59
Rot. Bonds2

About 2-[(8E)-8-ethylidene-1,4-dioxaspiro[4.5]decan-6-yl]-2-methylpropanoic acid

2-[(8E)-8-ethylidene-1,4-dioxaspiro[4.5]decan-6-yl]-2-methylpropanoic acid (PubChem CID 101423091) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is 2-[(8E)-8-ethylidene-1,4-dioxaspiro[4.5]decan-6-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(8E)-8-ethylidene-1,4-dioxaspiro[4.5]decan-6-yl]-2-methylpropanoic acid
PubChem CID101423091
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name2-[(8E)-8-ethylidene-1,4-dioxaspiro[4.5]decan-6-yl]-2-methylpropanoic acid
SMILESC/C=C1\CCC2(OCCO2)C(C(C)(C)C(=O)O)C1
InChIInChI=1S/C14H22O4/c1-4-10-5-6-14(17-7-8-18-14)11(9-10)13(2,3)12(15)16/h4,11H,5-9H2,1-3H3,(H,15,16)/b10-4+
InChIKeyPYJHTBFJKPKOFH-ONNFQVAWSA-N
XLogP2.59
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-[(8E)-8-ethylidene-1,4-dioxaspiro[4.5]decan-6-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[(8E)-8-ethylidene-1,4-dioxaspiro[4.5]decan-6-yl]-2-methylpropanoic acid (CID 101423091) is 2-[(8E)-8-ethylidene-1,4-dioxaspiro[4.5]decan-6-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(8E)-8-ethylidene-1,4-dioxaspiro[4.5]decan-6-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[(8E)-8-ethylidene-1,4-dioxaspiro[4.5]decan-6-yl]-2-methylpropanoic acid is C/C=C1\CCC2(OCCO2)C(C(C)(C)C(=O)O)C1.
What is the InChIKey of 2-[(8E)-8-ethylidene-1,4-dioxaspiro[4.5]decan-6-yl]-2-methylpropanoic acid?
The InChIKey is PYJHTBFJKPKOFH-ONNFQVAWSA-N. The full InChI is InChI=1S/C14H22O4/c1-4-10-5-6-14(17-7-8-18-14)11(9-10)13(2,3)12(15)16/h4,11H,5-9H2,1-3H3,(H,15,16)/b10-4+.
What are the key properties of 2-[(8E)-8-ethylidene-1,4-dioxaspiro[4.5]decan-6-yl]-2-methylpropanoic acid?
2-[(8E)-8-ethylidene-1,4-dioxaspiro[4.5]decan-6-yl]-2-methylpropanoic acid has a molecular weight of 254.33 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8E)-8-ethylidene-1,4-dioxaspiro[4.5]decan-6-yl]-2-methylpropanoic acid is sourced from PubChem (CID 101423091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).