1-(3-hydroxybutan-2-yloxy)cyclohexane-1-carboxylic acid

C11H20O4 — CID 103377699

IUPAC1-(3-hydroxybutan-2-yloxy)cyclohexane-1-carboxylic acid
SMILESCC(O)C(C)OC1(C(=O)O)CCCCC1
InChIInChI=1S/C11H20O4/c1-8(12)9(2)15-11(10(13)14)6-4-3-5-7-11/h8-9,12H,3-7H2,1-2H3,(H,13,14)
InChIKeyWBDCYAVGBUDTGQ-UHFFFAOYSA-N
MW216.28 g/mol
LogP1.56
Rot. Bonds4

About 1-(3-hydroxybutan-2-yloxy)cyclohexane-1-carboxylic acid

1-(3-hydroxybutan-2-yloxy)cyclohexane-1-carboxylic acid (PubChem CID 103377699) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is 1-(3-hydroxybutan-2-yloxy)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-hydroxybutan-2-yloxy)cyclohexane-1-carboxylic acid
PubChem CID103377699
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Name1-(3-hydroxybutan-2-yloxy)cyclohexane-1-carboxylic acid
SMILESCC(O)C(C)OC1(C(=O)O)CCCCC1
InChIInChI=1S/C11H20O4/c1-8(12)9(2)15-11(10(13)14)6-4-3-5-7-11/h8-9,12H,3-7H2,1-2H3,(H,13,14)
InChIKeyWBDCYAVGBUDTGQ-UHFFFAOYSA-N
XLogP1.56
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxybutan-2-yloxy)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(3-hydroxybutan-2-yloxy)cyclohexane-1-carboxylic acid (CID 103377699) is 1-(3-hydroxybutan-2-yloxy)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(3-hydroxybutan-2-yloxy)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(3-hydroxybutan-2-yloxy)cyclohexane-1-carboxylic acid is CC(O)C(C)OC1(C(=O)O)CCCCC1.
What is the InChIKey of 1-(3-hydroxybutan-2-yloxy)cyclohexane-1-carboxylic acid?
The InChIKey is WBDCYAVGBUDTGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4/c1-8(12)9(2)15-11(10(13)14)6-4-3-5-7-11/h8-9,12H,3-7H2,1-2H3,(H,13,14).
What are the key properties of 1-(3-hydroxybutan-2-yloxy)cyclohexane-1-carboxylic acid?
1-(3-hydroxybutan-2-yloxy)cyclohexane-1-carboxylic acid has a molecular weight of 216.28 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxybutan-2-yloxy)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 103377699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).