2-(1-octylcyclohexyl)-2-(trimethylazaniumyl)propanoate

C20H39NO2 — CID 122612842

IUPAC2-(1-octylcyclohexyl)-2-(trimethylazaniumyl)propanoate
SMILESCCCCCCCCC1(C(C)(C(=O)[O-])[N+](C)(C)C)CCCCC1
InChIInChI=1S/C20H39NO2/c1-6-7-8-9-10-12-15-20(16-13-11-14-17-20)19(2,18(22)23)21(3,4)5/h6-17H2,1-5H3
InChIKeyXSFCFIHHNPYUQH-UHFFFAOYSA-N
MW325.54 g/mol
LogP3.90
Rot. Bonds10

About 2-(1-octylcyclohexyl)-2-(trimethylazaniumyl)propanoate

2-(1-octylcyclohexyl)-2-(trimethylazaniumyl)propanoate (PubChem CID 122612842) has the molecular formula C20H39NO2 and a molecular weight of 325.54 g/mol. Its IUPAC name is 2-(1-octylcyclohexyl)-2-(trimethylazaniumyl)propanoate.

Molecular Properties

Compound Name2-(1-octylcyclohexyl)-2-(trimethylazaniumyl)propanoate
PubChem CID122612842
Molecular FormulaC20H39NO2
Molecular Weight325.54 g/mol
Exact Mass325.30
IUPAC Name2-(1-octylcyclohexyl)-2-(trimethylazaniumyl)propanoate
SMILESCCCCCCCCC1(C(C)(C(=O)[O-])[N+](C)(C)C)CCCCC1
InChIInChI=1S/C20H39NO2/c1-6-7-8-9-10-12-15-20(16-13-11-14-17-20)19(2,18(22)23)21(3,4)5/h6-17H2,1-5H3
InChIKeyXSFCFIHHNPYUQH-UHFFFAOYSA-N
XLogP3.90
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.54
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-pentylcyclohexane-1-carboxylate
CID 22407698
1-octylcyclononane-1-carboxylic acid
CID 71245674
1-nonylcyclooctane-1-carboxylic acid
CID 80609308
1-heptylcycloheptan-1-ol
CID 57057960
1-octadecylcyclohexan-1-ol
CID 67204292
4-[2-(1-hexylcyclohexyl)-2-methylpropyl]phenol
CID 174631375
methyl 8-(1-heptylcyclohexyl)octanoate
CID 118260042
2-(1-tetradecylcyclohexyl)acetic acid
CID 172766747
2-[icosyl(dimethyl)azaniumyl]-2-methylpropanoate
CID 122612391
2-(1-octylcyclopentyl)propanoic acid
CID 175475945
2-tert-butyl-1-pentylcyclohexan-1-ol
CID 65147794
1-chloro-1-hexylcyclohexane
CID 57072771

Frequently Asked Questions

What is the IUPAC name of 2-(1-octylcyclohexyl)-2-(trimethylazaniumyl)propanoate?
The IUPAC name of 2-(1-octylcyclohexyl)-2-(trimethylazaniumyl)propanoate (CID 122612842) is 2-(1-octylcyclohexyl)-2-(trimethylazaniumyl)propanoate.
What is the SMILES notation for 2-(1-octylcyclohexyl)-2-(trimethylazaniumyl)propanoate?
The canonical SMILES for 2-(1-octylcyclohexyl)-2-(trimethylazaniumyl)propanoate is CCCCCCCCC1(C(C)(C(=O)[O-])[N+](C)(C)C)CCCCC1.
What is the InChIKey of 2-(1-octylcyclohexyl)-2-(trimethylazaniumyl)propanoate?
The InChIKey is XSFCFIHHNPYUQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39NO2/c1-6-7-8-9-10-12-15-20(16-13-11-14-17-20)19(2,18(22)23)21(3,4)5/h6-17H2,1-5H3.
What are the key properties of 2-(1-octylcyclohexyl)-2-(trimethylazaniumyl)propanoate?
2-(1-octylcyclohexyl)-2-(trimethylazaniumyl)propanoate has a molecular weight of 325.54 g/mol, XLogP of 3.90, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-octylcyclohexyl)-2-(trimethylazaniumyl)propanoate is sourced from PubChem (CID 122612842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).