1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid

C9H12O4 — CID 12854653

IUPAC1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid
SMILESO=C(O)C1=CC2(CCC1)OCCO2
InChIInChI=1S/C9H12O4/c10-8(11)7-2-1-3-9(6-7)12-4-5-13-9/h6H,1-5H2,(H,10,11)
InChIKeyZSSBBJDUDZIRTI-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.92
Rot. Bonds1

About 1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid

1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid (PubChem CID 12854653) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid.

Molecular Properties

Compound Name1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid
PubChem CID12854653
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid
SMILESO=C(O)C1=CC2(CCC1)OCCO2
InChIInChI=1S/C9H12O4/c10-8(11)7-2-1-3-9(6-7)12-4-5-13-9/h6H,1-5H2,(H,10,11)
InChIKeyZSSBBJDUDZIRTI-UHFFFAOYSA-N
XLogP0.92
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,4-Dioxaspiro[4.5]dec-7-ene-8-carboxylic acid
CID 13348319
Methyl 1,4-dioxaspiro[4.5]dec-7-ene-8-carboxylate
CID 12563052
Ethyl 8-hydroxy-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate
CID 54678506
Methyl 8-hydroxy-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate
CID 54688327
Ethyl 1,4-dioxaspiro[4.5]dec-6-ene-6-carboxylate
CID 11790518
2-[2-[(E)-5-ethoxy-4-methyl-5-oxopent-3-enyl]-1,3-dioxolan-2-yl]acetic acid
CID 135010803
2-[2-[(E)-6-ethoxy-6-oxohex-4-enyl]-1,3-dioxolan-2-yl]acetic acid
CID 135011198
2-[2-[(E)-6-[(2-methylpropan-2-yl)oxy]-6-oxohex-4-enyl]-1,3-dioxolan-2-yl]acetic acid
CID 135011200
methyl (3aR,6S,7aS)-6-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate
CID 135033016
(3aR,6S,7aS)-6-(methoxymethoxy)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylic acid
CID 135044693
2-[2-(2-Methylprop-2-enoyloxy)propoxycarbonyl]cyclohexene-1-carboxylic acid
CID 170849876
3-[(3E)-3-(carboxymethylidene)-2-hydroxy-5-oxotetrahydrofuran-2-yl]propanoic acid
CID 25250912

Frequently Asked Questions

What is the IUPAC name of 1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid?
The IUPAC name of 1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid (CID 12854653) is 1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid.
What is the SMILES notation for 1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid?
The canonical SMILES for 1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid is O=C(O)C1=CC2(CCC1)OCCO2.
What is the InChIKey of 1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid?
The InChIKey is ZSSBBJDUDZIRTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c10-8(11)7-2-1-3-9(6-7)12-4-5-13-9/h6H,1-5H2,(H,10,11).
What are the key properties of 1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid?
1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid has a molecular weight of 184.19 g/mol, XLogP of 0.92, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid is sourced from PubChem (CID 12854653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).