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

C14H22O4 — CID 101423090

IUPAC2-[(8Z)-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-WMZJFQQLSA-N
MW254.33 g/mol
LogP2.59
Rot. Bonds2

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

2-[(8Z)-8-ethylidene-1,4-dioxaspiro[4.5]decan-6-yl]-2-methylpropanoic acid (PubChem CID 101423090) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is 2-[(8Z)-8-ethylidene-1,4-dioxaspiro[4.5]decan-6-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(8Z)-8-ethylidene-1,4-dioxaspiro[4.5]decan-6-yl]-2-methylpropanoic acid
PubChem CID101423090
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name2-[(8Z)-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-WMZJFQQLSA-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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Related Compounds

(4'aS,8'aS)-1',4'a-dimethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9-hexahydro-1H-phenanthrene]-8'a-carboxylic acid
CID 134838453
Methyl 9'-hydroxy-3'-methylspiro[1,3-dioxolane-2,7'-bicyclo[3.3.1]non-3-ene]-1'-carboxylate
CID 5250545
4-(2,2,6,6,8-Pentamethyl-1,3-dioxaspiro[4.5]dec-7-en-7-yl)butanoic acid
CID 11055555
methyl (1'S,5'S,6'R)-5'-(2-hydroxyethyl)-1',5',6'-trimethylspiro[1,3-dioxolane-2,3'-4,6,7,8-tetrahydro-2H-naphthalene]-1'-carboxylate
CID 11484533
methyl (9'Z)-3'-ethyl-9'-ethylidenespiro[1,3-dioxolane-2,7'-bicyclo[3.3.1]non-3-ene]-1'-carboxylate
CID 21592646
methyl (9'E)-3'-ethyl-9'-ethylidenespiro[1,3-dioxolane-2,7'-bicyclo[3.3.1]non-3-ene]-1'-carboxylate
CID 21592647
(7R,8Z)-11-methoxycarbonyl-9-methyl-1,4-dioxaspiro[4.7]dodec-8-ene-7-carboxylic acid
CID 21592656
Methyl 3'-methylspiro[1,3-dioxolane-2,7'-bicyclo[3.3.1]non-3-ene]-1'-carboxylate
CID 21632007
methyl (1S,2S,10aS)-1-(hydroxymethyl)-2-methylspiro[1,3,5,6,8,9,10,10a-octahydrophenanthrene-7,2'-1,3-dioxolane]-2-carboxylate
CID 59804537
methyl (1S,2S)-1-(hydroxymethyl)-2-methylspiro[1,3,5,6,8,9,10,10a-octahydrophenanthrene-7,2'-1,3-dioxolane]-2-carboxylate
CID 68301957
3-Hydroxy-7a-methyl-5-(4-methylpent-3-enyl)-3,3a,4,7-tetrahydro-2-benzofuran-1-one
CID 129126607
(1S,4S,7aR)-7a-methyl-1-(2-methyl-1,3-dioxolan-2-yl)-1,3a,4,5,6,7-hexahydroindene-4-carboxylic acid
CID 139672009

Frequently Asked Questions

What is the IUPAC name of 2-[(8Z)-8-ethylidene-1,4-dioxaspiro[4.5]decan-6-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[(8Z)-8-ethylidene-1,4-dioxaspiro[4.5]decan-6-yl]-2-methylpropanoic acid (CID 101423090) is 2-[(8Z)-8-ethylidene-1,4-dioxaspiro[4.5]decan-6-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(8Z)-8-ethylidene-1,4-dioxaspiro[4.5]decan-6-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[(8Z)-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-[(8Z)-8-ethylidene-1,4-dioxaspiro[4.5]decan-6-yl]-2-methylpropanoic acid?
The InChIKey is PYJHTBFJKPKOFH-WMZJFQQLSA-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-[(8Z)-8-ethylidene-1,4-dioxaspiro[4.5]decan-6-yl]-2-methylpropanoic acid?
2-[(8Z)-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-[(8Z)-8-ethylidene-1,4-dioxaspiro[4.5]decan-6-yl]-2-methylpropanoic acid is sourced from PubChem (CID 101423090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).