1-(4,4-dimethylpentyl)azocane-2-carboxylic acid

C15H29NO2 — CID 114239890

IUPAC1-(4,4-dimethylpentyl)azocane-2-carboxylic acid
SMILESCC(C)(C)CCCN1CCCCCCC1C(=O)O
InChIInChI=1S/C15H29NO2/c1-15(2,3)10-8-12-16-11-7-5-4-6-9-13(16)14(17)18/h13H,4-12H2,1-3H3,(H,17,18)
InChIKeyMLRMTBOGNVQJCI-UHFFFAOYSA-N
MW255.40 g/mol
LogP3.53
Rot. Bonds4

About 1-(4,4-dimethylpentyl)azocane-2-carboxylic acid

1-(4,4-dimethylpentyl)azocane-2-carboxylic acid (PubChem CID 114239890) has the molecular formula C15H29NO2 and a molecular weight of 255.40 g/mol. Its IUPAC name is 1-(4,4-dimethylpentyl)azocane-2-carboxylic acid.

Molecular Properties

Compound Name1-(4,4-dimethylpentyl)azocane-2-carboxylic acid
PubChem CID114239890
Molecular FormulaC15H29NO2
Molecular Weight255.40 g/mol
Exact Mass255.22
IUPAC Name1-(4,4-dimethylpentyl)azocane-2-carboxylic acid
SMILESCC(C)(C)CCCN1CCCCCCC1C(=O)O
InChIInChI=1S/C15H29NO2/c1-15(2,3)10-8-12-16-11-7-5-4-6-9-13(16)14(17)18/h13H,4-12H2,1-3H3,(H,17,18)
InChIKeyMLRMTBOGNVQJCI-UHFFFAOYSA-N
XLogP3.53
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.40
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-hydroxy-3-methylbutyl)azepane-2-carboxylic acid
CID 79354871
1-(4-hydroxybutyl)azepane-2-carboxylic acid
CID 64563148
(2R)-1-butylpiperidine-2-carboxylic acid
CID 40787093
(2S)-1-(2,2-dimethylpropyl)piperidine-2-carboxylic acid
CID 139572604
(2S)-1-[5-[(2S)-2-carboxypyrrolidin-1-yl]pentyl]pyrrolidine-2-carboxylic acid
CID 138991676
1-(3-ethylsulfonylpropyl)azocane-2-carboxylic acid
CID 114239893
1-(6-hydroxyhexyl)piperidine-2-carboxylic acid
CID 104540976
1-(3-hydroxy-3-methylbutyl)pyrrolidine-2-carboxylic acid
CID 79355389
1-nonylpyrrolidine-2-carboxylic acid
CID 43441741
1-pentylpyrrolidine-2-carboxylic acid;sulfane
CID 174808239
CID 172742310
CID 172742310
1-[1-(4,4,4-trifluorobutyl)piperidin-2-yl]ethanone
CID 115513976

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-dimethylpentyl)azocane-2-carboxylic acid?
The IUPAC name of 1-(4,4-dimethylpentyl)azocane-2-carboxylic acid (CID 114239890) is 1-(4,4-dimethylpentyl)azocane-2-carboxylic acid.
What is the SMILES notation for 1-(4,4-dimethylpentyl)azocane-2-carboxylic acid?
The canonical SMILES for 1-(4,4-dimethylpentyl)azocane-2-carboxylic acid is CC(C)(C)CCCN1CCCCCCC1C(=O)O.
What is the InChIKey of 1-(4,4-dimethylpentyl)azocane-2-carboxylic acid?
The InChIKey is MLRMTBOGNVQJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO2/c1-15(2,3)10-8-12-16-11-7-5-4-6-9-13(16)14(17)18/h13H,4-12H2,1-3H3,(H,17,18).
What are the key properties of 1-(4,4-dimethylpentyl)azocane-2-carboxylic acid?
1-(4,4-dimethylpentyl)azocane-2-carboxylic acid has a molecular weight of 255.40 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-dimethylpentyl)azocane-2-carboxylic acid is sourced from PubChem (CID 114239890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).