5-[(2-methylpropan-2-yl)oxy]spiro[2.3]hexane-2-carboxylic acid

C11H18O3 — CID 146081992

IUPAC5-[(2-methylpropan-2-yl)oxy]spiro[2.3]hexane-2-carboxylic acid
SMILESCC(C)(C)OC1CC2(C1)CC2C(=O)O
InChIInChI=1S/C11H18O3/c1-10(2,3)14-7-4-11(5-7)6-8(11)9(12)13/h7-8H,4-6H2,1-3H3,(H,12,13)
InChIKeyYYQKBUAWGZQNPD-UHFFFAOYSA-N
MW198.26 g/mol
LogP2.05
Rot. Bonds2

About 5-[(2-methylpropan-2-yl)oxy]spiro[2.3]hexane-2-carboxylic acid

5-[(2-methylpropan-2-yl)oxy]spiro[2.3]hexane-2-carboxylic acid (PubChem CID 146081992) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 5-[(2-methylpropan-2-yl)oxy]spiro[2.3]hexane-2-carboxylic acid.

Molecular Properties

Compound Name5-[(2-methylpropan-2-yl)oxy]spiro[2.3]hexane-2-carboxylic acid
PubChem CID146081992
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name5-[(2-methylpropan-2-yl)oxy]spiro[2.3]hexane-2-carboxylic acid
SMILESCC(C)(C)OC1CC2(C1)CC2C(=O)O
InChIInChI=1S/C11H18O3/c1-10(2,3)14-7-4-11(5-7)6-8(11)9(12)13/h7-8H,4-6H2,1-3H3,(H,12,13)
InChIKeyYYQKBUAWGZQNPD-UHFFFAOYSA-N
XLogP2.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-methylpropan-2-yl)oxy]spiro[2.3]hexane-2-carboxylic acid?
The IUPAC name of 5-[(2-methylpropan-2-yl)oxy]spiro[2.3]hexane-2-carboxylic acid (CID 146081992) is 5-[(2-methylpropan-2-yl)oxy]spiro[2.3]hexane-2-carboxylic acid.
What is the SMILES notation for 5-[(2-methylpropan-2-yl)oxy]spiro[2.3]hexane-2-carboxylic acid?
The canonical SMILES for 5-[(2-methylpropan-2-yl)oxy]spiro[2.3]hexane-2-carboxylic acid is CC(C)(C)OC1CC2(C1)CC2C(=O)O.
What is the InChIKey of 5-[(2-methylpropan-2-yl)oxy]spiro[2.3]hexane-2-carboxylic acid?
The InChIKey is YYQKBUAWGZQNPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-10(2,3)14-7-4-11(5-7)6-8(11)9(12)13/h7-8H,4-6H2,1-3H3,(H,12,13).
What are the key properties of 5-[(2-methylpropan-2-yl)oxy]spiro[2.3]hexane-2-carboxylic acid?
5-[(2-methylpropan-2-yl)oxy]spiro[2.3]hexane-2-carboxylic acid has a molecular weight of 198.26 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methylpropan-2-yl)oxy]spiro[2.3]hexane-2-carboxylic acid is sourced from PubChem (CID 146081992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).