3-pentan-2-yloxycarbonylcyclohexane-1-carboxylic acid

C13H22O4 — CID 141262957

IUPAC3-pentan-2-yloxycarbonylcyclohexane-1-carboxylic acid
SMILESCCCC(C)OC(=O)C1CCCC(C(=O)O)C1
InChIInChI=1S/C13H22O4/c1-3-5-9(2)17-13(16)11-7-4-6-10(8-11)12(14)15/h9-11H,3-8H2,1-2H3,(H,14,15)
InChIKeyTUNADORGFIBOPQ-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.61
Rot. Bonds5

About 3-pentan-2-yloxycarbonylcyclohexane-1-carboxylic acid

3-pentan-2-yloxycarbonylcyclohexane-1-carboxylic acid (PubChem CID 141262957) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is 3-pentan-2-yloxycarbonylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-pentan-2-yloxycarbonylcyclohexane-1-carboxylic acid
PubChem CID141262957
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name3-pentan-2-yloxycarbonylcyclohexane-1-carboxylic acid
SMILESCCCC(C)OC(=O)C1CCCC(C(=O)O)C1
InChIInChI=1S/C13H22O4/c1-3-5-9(2)17-13(16)11-7-4-6-10(8-11)12(14)15/h9-11H,3-8H2,1-2H3,(H,14,15)
InChIKeyTUNADORGFIBOPQ-UHFFFAOYSA-N
XLogP2.61
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(13-methyltetradecan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262558
3-(9-methyldecan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262692
3-heptadecan-8-yloxycarbonylcyclohexane-1-carboxylic acid
CID 141262281
3-(9-methyldecan-5-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262988
3-octadecan-5-yloxycarbonylcyclohexane-1-carboxylic acid
CID 141262619
3-pentadecan-5-yloxycarbonylcyclohexane-1-carboxylic acid
CID 141262541
3-(17-methyloctadecan-9-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262646
3-(2-methylhenicosan-11-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262953
3-(6-propylheptadecan-7-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262652
3-(2-methylhexadecan-4-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262887
3-(17-methyl-6-propyloctadecan-7-yl)oxycarbonylcyclohexane-1-carboxylic acid
CID 141262849
3-(8-propyltridecan-6-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262299

Frequently Asked Questions

What is the IUPAC name of 3-pentan-2-yloxycarbonylcyclohexane-1-carboxylic acid?
The IUPAC name of 3-pentan-2-yloxycarbonylcyclohexane-1-carboxylic acid (CID 141262957) is 3-pentan-2-yloxycarbonylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-pentan-2-yloxycarbonylcyclohexane-1-carboxylic acid?
The canonical SMILES for 3-pentan-2-yloxycarbonylcyclohexane-1-carboxylic acid is CCCC(C)OC(=O)C1CCCC(C(=O)O)C1.
What is the InChIKey of 3-pentan-2-yloxycarbonylcyclohexane-1-carboxylic acid?
The InChIKey is TUNADORGFIBOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-3-5-9(2)17-13(16)11-7-4-6-10(8-11)12(14)15/h9-11H,3-8H2,1-2H3,(H,14,15).
What are the key properties of 3-pentan-2-yloxycarbonylcyclohexane-1-carboxylic acid?
3-pentan-2-yloxycarbonylcyclohexane-1-carboxylic acid has a molecular weight of 242.31 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentan-2-yloxycarbonylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 141262957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).