1-(1-oxaspiro[5.5]undecan-4-yl)-2-oxocyclohexane-1-carboxylic acid

C17H26O4 — CID 103575080

IUPAC1-(1-oxaspiro[5.5]undecan-4-yl)-2-oxocyclohexane-1-carboxylic acid
SMILESO=C(O)C1(C2CCOC3(CCCCC3)C2)CCCCC1=O
InChIInChI=1S/C17H26O4/c18-14-6-2-5-10-17(14,15(19)20)13-7-11-21-16(12-13)8-3-1-4-9-16/h13H,1-12H2,(H,19,20)
InChIKeyACSWKTPHASTFSX-UHFFFAOYSA-N
MW294.39 g/mol
LogP3.33
Rot. Bonds2

About 1-(1-oxaspiro[5.5]undecan-4-yl)-2-oxocyclohexane-1-carboxylic acid

1-(1-oxaspiro[5.5]undecan-4-yl)-2-oxocyclohexane-1-carboxylic acid (PubChem CID 103575080) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is 1-(1-oxaspiro[5.5]undecan-4-yl)-2-oxocyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(1-oxaspiro[5.5]undecan-4-yl)-2-oxocyclohexane-1-carboxylic acid
PubChem CID103575080
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Name1-(1-oxaspiro[5.5]undecan-4-yl)-2-oxocyclohexane-1-carboxylic acid
SMILESO=C(O)C1(C2CCOC3(CCCCC3)C2)CCCCC1=O
InChIInChI=1S/C17H26O4/c18-14-6-2-5-10-17(14,15(19)20)13-7-11-21-16(12-13)8-3-1-4-9-16/h13H,1-12H2,(H,19,20)
InChIKeyACSWKTPHASTFSX-UHFFFAOYSA-N
XLogP3.33
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-cyclohexyl-2-oxocyclohexane-1-carboxylic acid
CID 103574854
1-(6-oxaspiro[4.5]decan-9-yl)cyclooctane-1-carboxylic acid
CID 80610980
1-(1-oxaspiro[5.5]undecan-4-yl)cyclohexan-1-ol
CID 79900915
3-(6-oxaspiro[4.5]decan-9-yl)-1,1-dioxothiolane-3-carboxylic acid
CID 115337903
3-methyl-3-(1-oxaspiro[5.5]undecan-4-yl)cyclopentan-1-one
CID 116538544
1-oxaspiro[5.5]undecane-4-carboxylic acid
CID 79904011
N-(1-oxaspiro[5.5]undecan-4-yl)acetamide
CID 51358556
3-(5-oxaspiro[3.5]nonan-8-yl)oxane-3-carboxylic acid
CID 103739463
2-(5-oxaspiro[3.5]nonan-8-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 79922421
2-(1-oxaspiro[5.5]undecan-4-ylsulfonyl)acetic acid
CID 79906251
1-(6-oxaspiro[4.5]decan-9-yl)cyclobutan-1-ol
CID 79912854
3-hydroxy-3-(6-oxaspiro[4.5]decan-9-yl)-1H-indol-2-one
CID 83035071

Frequently Asked Questions

What is the IUPAC name of 1-(1-oxaspiro[5.5]undecan-4-yl)-2-oxocyclohexane-1-carboxylic acid?
The IUPAC name of 1-(1-oxaspiro[5.5]undecan-4-yl)-2-oxocyclohexane-1-carboxylic acid (CID 103575080) is 1-(1-oxaspiro[5.5]undecan-4-yl)-2-oxocyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(1-oxaspiro[5.5]undecan-4-yl)-2-oxocyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(1-oxaspiro[5.5]undecan-4-yl)-2-oxocyclohexane-1-carboxylic acid is O=C(O)C1(C2CCOC3(CCCCC3)C2)CCCCC1=O.
What is the InChIKey of 1-(1-oxaspiro[5.5]undecan-4-yl)-2-oxocyclohexane-1-carboxylic acid?
The InChIKey is ACSWKTPHASTFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O4/c18-14-6-2-5-10-17(14,15(19)20)13-7-11-21-16(12-13)8-3-1-4-9-16/h13H,1-12H2,(H,19,20).
What are the key properties of 1-(1-oxaspiro[5.5]undecan-4-yl)-2-oxocyclohexane-1-carboxylic acid?
1-(1-oxaspiro[5.5]undecan-4-yl)-2-oxocyclohexane-1-carboxylic acid has a molecular weight of 294.39 g/mol, XLogP of 3.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-oxaspiro[5.5]undecan-4-yl)-2-oxocyclohexane-1-carboxylic acid is sourced from PubChem (CID 103575080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).