3-methyl-1-(pentan-3-ylamino)cyclohexane-1-carboxylic acid

C13H25NO2 — CID 78969315

IUPAC3-methyl-1-(pentan-3-ylamino)cyclohexane-1-carboxylic acid
SMILESCCC(CC)NC1(C(=O)O)CCCC(C)C1
InChIInChI=1S/C13H25NO2/c1-4-11(5-2)14-13(12(15)16)8-6-7-10(3)9-13/h10-11,14H,4-9H2,1-3H3,(H,15,16)
InChIKeyFIJIJBVCPRWYMW-UHFFFAOYSA-N
MW227.35 g/mol
LogP2.80
Rot. Bonds5

About 3-methyl-1-(pentan-3-ylamino)cyclohexane-1-carboxylic acid

3-methyl-1-(pentan-3-ylamino)cyclohexane-1-carboxylic acid (PubChem CID 78969315) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 3-methyl-1-(pentan-3-ylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-(pentan-3-ylamino)cyclohexane-1-carboxylic acid
PubChem CID78969315
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name3-methyl-1-(pentan-3-ylamino)cyclohexane-1-carboxylic acid
SMILESCCC(CC)NC1(C(=O)O)CCCC(C)C1
InChIInChI=1S/C13H25NO2/c1-4-11(5-2)14-13(12(15)16)8-6-7-10(3)9-13/h10-11,14H,4-9H2,1-3H3,(H,15,16)
InChIKeyFIJIJBVCPRWYMW-UHFFFAOYSA-N
XLogP2.80
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(pentan-3-ylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 3-methyl-1-(pentan-3-ylamino)cyclohexane-1-carboxylic acid (CID 78969315) is 3-methyl-1-(pentan-3-ylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-methyl-1-(pentan-3-ylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-methyl-1-(pentan-3-ylamino)cyclohexane-1-carboxylic acid is CCC(CC)NC1(C(=O)O)CCCC(C)C1.
What is the InChIKey of 3-methyl-1-(pentan-3-ylamino)cyclohexane-1-carboxylic acid?
The InChIKey is FIJIJBVCPRWYMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-4-11(5-2)14-13(12(15)16)8-6-7-10(3)9-13/h10-11,14H,4-9H2,1-3H3,(H,15,16).
What are the key properties of 3-methyl-1-(pentan-3-ylamino)cyclohexane-1-carboxylic acid?
3-methyl-1-(pentan-3-ylamino)cyclohexane-1-carboxylic acid has a molecular weight of 227.35 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(pentan-3-ylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 78969315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).