4-butyl-1-(oxolan-3-yl)cyclohexane-1-carboxylic acid

C15H26O3 — CID 79424913

IUPAC4-butyl-1-(oxolan-3-yl)cyclohexane-1-carboxylic acid
SMILESCCCCC1CCC(C(=O)O)(C2CCOC2)CC1
InChIInChI=1S/C15H26O3/c1-2-3-4-12-5-8-15(9-6-12,14(16)17)13-7-10-18-11-13/h12-13H,2-11H2,1H3,(H,16,17)
InChIKeyNUFLHQYQMDWAEZ-UHFFFAOYSA-N
MW254.37 g/mol
LogP3.47
Rot. Bonds5

About 4-butyl-1-(oxolan-3-yl)cyclohexane-1-carboxylic acid

4-butyl-1-(oxolan-3-yl)cyclohexane-1-carboxylic acid (PubChem CID 79424913) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is 4-butyl-1-(oxolan-3-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-butyl-1-(oxolan-3-yl)cyclohexane-1-carboxylic acid
PubChem CID79424913
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name4-butyl-1-(oxolan-3-yl)cyclohexane-1-carboxylic acid
SMILESCCCCC1CCC(C(=O)O)(C2CCOC2)CC1
InChIInChI=1S/C15H26O3/c1-2-3-4-12-5-8-15(9-6-12,14(16)17)13-7-10-18-11-13/h12-13H,2-11H2,1H3,(H,16,17)
InChIKeyNUFLHQYQMDWAEZ-UHFFFAOYSA-N
XLogP3.47
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-1-(oxolan-3-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-butyl-1-(oxolan-3-yl)cyclohexane-1-carboxylic acid (CID 79424913) is 4-butyl-1-(oxolan-3-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-butyl-1-(oxolan-3-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-butyl-1-(oxolan-3-yl)cyclohexane-1-carboxylic acid is CCCCC1CCC(C(=O)O)(C2CCOC2)CC1.
What is the InChIKey of 4-butyl-1-(oxolan-3-yl)cyclohexane-1-carboxylic acid?
The InChIKey is NUFLHQYQMDWAEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O3/c1-2-3-4-12-5-8-15(9-6-12,14(16)17)13-7-10-18-11-13/h12-13H,2-11H2,1H3,(H,16,17).
What are the key properties of 4-butyl-1-(oxolan-3-yl)cyclohexane-1-carboxylic acid?
4-butyl-1-(oxolan-3-yl)cyclohexane-1-carboxylic acid has a molecular weight of 254.37 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1-(oxolan-3-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 79424913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).