1-(2-methylhexanoyl)azocane-2-carboxylic acid

C15H27NO3 — CID 114246096

IUPAC1-(2-methylhexanoyl)azocane-2-carboxylic acid
SMILESCCCCC(C)C(=O)N1CCCCCCC1C(=O)O
InChIInChI=1S/C15H27NO3/c1-3-4-9-12(2)14(17)16-11-8-6-5-7-10-13(16)15(18)19/h12-13H,3-11H2,1-2H3,(H,18,19)
InChIKeyLOQRENYWMMCDBU-UHFFFAOYSA-N
MW269.38 g/mol
LogP3.06
Rot. Bonds5

About 1-(2-methylhexanoyl)azocane-2-carboxylic acid

1-(2-methylhexanoyl)azocane-2-carboxylic acid (PubChem CID 114246096) has the molecular formula C15H27NO3 and a molecular weight of 269.38 g/mol. Its IUPAC name is 1-(2-methylhexanoyl)azocane-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-methylhexanoyl)azocane-2-carboxylic acid
PubChem CID114246096
Molecular FormulaC15H27NO3
Molecular Weight269.38 g/mol
Exact Mass269.20
IUPAC Name1-(2-methylhexanoyl)azocane-2-carboxylic acid
SMILESCCCCC(C)C(=O)N1CCCCCCC1C(=O)O
InChIInChI=1S/C15H27NO3/c1-3-4-9-12(2)14(17)16-11-8-6-5-7-10-13(16)15(18)19/h12-13H,3-11H2,1-2H3,(H,18,19)
InChIKeyLOQRENYWMMCDBU-UHFFFAOYSA-N
XLogP3.06
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.38
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(2-methylhexanoyl)azocane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-1-[(2R)-2-methyldecanoyl]pyrrolidine-2-carboxylic acid
CID 102411340
(2R)-1-(2-methylpentanoyl)pyrrolidine-2-carboxylic acid
CID 78922033
1-[3-(ethylamino)-2-methylpropanoyl]azepane-2-carboxylic acid
CID 64564263
1-(2-propylpentanoyl)piperidine-2-carboxylic acid
CID 53215619
1-(2-methylbutanoyl)pyrrolidine-2-carboxylic acid
CID 16781860
(2R)-1-(2-ethylhexanoyl)pyrrolidine-2-carboxylic acid
CID 78921934
N'-hydroxy-1-(2-methylhexanoyl)pyrrolidine-2-carboximidamide
CID 114246956
(2S,3S)-2-methyl-1-(2-methylhexanoyl)piperidine-3-carboxylic acid
CID 122116642
1-[(2R)-2-aminopropanoyl]azepane-2-carboxylic acid
CID 78996683
1-(2-aminopropanoyl)azepane-2-carboxylic acid
CID 64564461
(2S)-1-(hexan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 55050550
methyl 1-(2-methylpentanoyl)piperidine-2-carboxylate
CID 115280159

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylhexanoyl)azocane-2-carboxylic acid?
The IUPAC name of 1-(2-methylhexanoyl)azocane-2-carboxylic acid (CID 114246096) is 1-(2-methylhexanoyl)azocane-2-carboxylic acid.
What is the SMILES notation for 1-(2-methylhexanoyl)azocane-2-carboxylic acid?
The canonical SMILES for 1-(2-methylhexanoyl)azocane-2-carboxylic acid is CCCCC(C)C(=O)N1CCCCCCC1C(=O)O.
What is the InChIKey of 1-(2-methylhexanoyl)azocane-2-carboxylic acid?
The InChIKey is LOQRENYWMMCDBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO3/c1-3-4-9-12(2)14(17)16-11-8-6-5-7-10-13(16)15(18)19/h12-13H,3-11H2,1-2H3,(H,18,19).
What are the key properties of 1-(2-methylhexanoyl)azocane-2-carboxylic acid?
1-(2-methylhexanoyl)azocane-2-carboxylic acid has a molecular weight of 269.38 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylhexanoyl)azocane-2-carboxylic acid is sourced from PubChem (CID 114246096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).