4-oxo-4-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbutanoic acid

C16H18O5 — CID 612547

IUPAC4-oxo-4-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbutanoic acid
SMILESO=C(O)CCC(=O)c1ccc2c(c1)OC1(CCCCC1)O2
InChIInChI=1S/C16H18O5/c17-12(5-7-15(18)19)11-4-6-13-14(10-11)21-16(20-13)8-2-1-3-9-16/h4,6,10H,1-3,5,7-9H2,(H,18,19)
InChIKeyMNYMYAOJSKBYSN-UHFFFAOYSA-N
MW290.32 g/mol
LogP3.17
Rot. Bonds4

About 4-oxo-4-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbutanoic acid

4-oxo-4-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbutanoic acid (PubChem CID 612547) has the molecular formula C16H18O5 and a molecular weight of 290.32 g/mol. Its IUPAC name is 4-oxo-4-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbutanoic acid.

Molecular Properties

Compound Name4-oxo-4-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbutanoic acid
PubChem CID612547
Molecular FormulaC16H18O5
Molecular Weight290.32 g/mol
Exact Mass290.12
IUPAC Name4-oxo-4-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbutanoic acid
SMILESO=C(O)CCC(=O)c1ccc2c(c1)OC1(CCCCC1)O2
InChIInChI=1S/C16H18O5/c17-12(5-7-15(18)19)11-4-6-13-14(10-11)21-16(20-13)8-2-1-3-9-16/h4,6,10H,1-3,5,7-9H2,(H,18,19)
InChIKeyMNYMYAOJSKBYSN-UHFFFAOYSA-N
XLogP3.17
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-oxobutanoic acid
CID 116998299
ethyl 2-oxo-2-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetate
CID 117468926
4-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylcarbamoylamino)butanoic acid
CID 122075122
3-amino-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpropanoic acid
CID 117412274
(2S)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-yloxolane-2-carboxamide
CID 29365241
4-[(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylcarbamoylamino)methyl]benzoic acid
CID 122074473
1-pyridin-4-yl-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione
CID 90363467
N-[4-oxo-4-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)butyl]benzamide
CID 46664862
4-oxo-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)butanoic acid;zinc
CID 67884276
4-oxo-4-[1'-(2,2,2-trifluoroacetyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl]butanoic acid
CID 59589016
4-fluoro-N-[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl]benzamide
CID 24647250
1-(4-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione
CID 78322272

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbutanoic acid?
The IUPAC name of 4-oxo-4-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbutanoic acid (CID 612547) is 4-oxo-4-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbutanoic acid.
What is the SMILES notation for 4-oxo-4-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbutanoic acid?
The canonical SMILES for 4-oxo-4-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbutanoic acid is O=C(O)CCC(=O)c1ccc2c(c1)OC1(CCCCC1)O2.
What is the InChIKey of 4-oxo-4-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbutanoic acid?
The InChIKey is MNYMYAOJSKBYSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O5/c17-12(5-7-15(18)19)11-4-6-13-14(10-11)21-16(20-13)8-2-1-3-9-16/h4,6,10H,1-3,5,7-9H2,(H,18,19).
What are the key properties of 4-oxo-4-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbutanoic acid?
4-oxo-4-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbutanoic acid has a molecular weight of 290.32 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbutanoic acid is sourced from PubChem (CID 612547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).