4-butan-2-yloxycyclohexane-1-carboxylic acid

C11H20O3 — CID 90797146

IUPAC4-butan-2-yloxycyclohexane-1-carboxylic acid
SMILESCCC(C)OC1CCC(C(=O)O)CC1
InChIInChI=1S/C11H20O3/c1-3-8(2)14-10-6-4-9(5-7-10)11(12)13/h8-10H,3-7H2,1-2H3,(H,12,13)
InChIKeyITWGUQBIOFVUEC-UHFFFAOYSA-N
MW200.28 g/mol
LogP2.44
Rot. Bonds4

About 4-butan-2-yloxycyclohexane-1-carboxylic acid

4-butan-2-yloxycyclohexane-1-carboxylic acid (PubChem CID 90797146) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is 4-butan-2-yloxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-butan-2-yloxycyclohexane-1-carboxylic acid
PubChem CID90797146
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Name4-butan-2-yloxycyclohexane-1-carboxylic acid
SMILESCCC(C)OC1CCC(C(=O)O)CC1
InChIInChI=1S/C11H20O3/c1-3-8(2)14-10-6-4-9(5-7-10)11(12)13/h8-10H,3-7H2,1-2H3,(H,12,13)
InChIKeyITWGUQBIOFVUEC-UHFFFAOYSA-N
XLogP2.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yloxycyclohexane-1-carboxylic acid?
The IUPAC name of 4-butan-2-yloxycyclohexane-1-carboxylic acid (CID 90797146) is 4-butan-2-yloxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-butan-2-yloxycyclohexane-1-carboxylic acid?
The canonical SMILES for 4-butan-2-yloxycyclohexane-1-carboxylic acid is CCC(C)OC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-butan-2-yloxycyclohexane-1-carboxylic acid?
The InChIKey is ITWGUQBIOFVUEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3/c1-3-8(2)14-10-6-4-9(5-7-10)11(12)13/h8-10H,3-7H2,1-2H3,(H,12,13).
What are the key properties of 4-butan-2-yloxycyclohexane-1-carboxylic acid?
4-butan-2-yloxycyclohexane-1-carboxylic acid has a molecular weight of 200.28 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yloxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 90797146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).