2-[3,3-dimethylbutan-2-yl(methyl)amino]-4-ethylcyclohexane-1-carboxylic acid

C16H31NO2 — CID 55146906

IUPAC2-[3,3-dimethylbutan-2-yl(methyl)amino]-4-ethylcyclohexane-1-carboxylic acid
SMILESCCC1CCC(C(=O)O)C(N(C)C(C)C(C)(C)C)C1
InChIInChI=1S/C16H31NO2/c1-7-12-8-9-13(15(18)19)14(10-12)17(6)11(2)16(3,4)5/h11-14H,7-10H2,1-6H3,(H,18,19)
InChIKeyWCPSOKBKAQYGSL-UHFFFAOYSA-N
MW269.43 g/mol
LogP3.63
Rot. Bonds4

About 2-[3,3-dimethylbutan-2-yl(methyl)amino]-4-ethylcyclohexane-1-carboxylic acid

2-[3,3-dimethylbutan-2-yl(methyl)amino]-4-ethylcyclohexane-1-carboxylic acid (PubChem CID 55146906) has the molecular formula C16H31NO2 and a molecular weight of 269.43 g/mol. Its IUPAC name is 2-[3,3-dimethylbutan-2-yl(methyl)amino]-4-ethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[3,3-dimethylbutan-2-yl(methyl)amino]-4-ethylcyclohexane-1-carboxylic acid
PubChem CID55146906
Molecular FormulaC16H31NO2
Molecular Weight269.43 g/mol
Exact Mass269.24
IUPAC Name2-[3,3-dimethylbutan-2-yl(methyl)amino]-4-ethylcyclohexane-1-carboxylic acid
SMILESCCC1CCC(C(=O)O)C(N(C)C(C)C(C)(C)C)C1
InChIInChI=1S/C16H31NO2/c1-7-12-8-9-13(15(18)19)14(10-12)17(6)11(2)16(3,4)5/h11-14H,7-10H2,1-6H3,(H,18,19)
InChIKeyWCPSOKBKAQYGSL-UHFFFAOYSA-N
XLogP3.63
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.43
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3,3-dimethylbutan-2-yl(methyl)amino]-4-ethylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-[3,3-dimethylbutan-2-yl(methyl)amino]-4-ethylcyclohexane-1-carboxylic acid (CID 55146906) is 2-[3,3-dimethylbutan-2-yl(methyl)amino]-4-ethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[3,3-dimethylbutan-2-yl(methyl)amino]-4-ethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[3,3-dimethylbutan-2-yl(methyl)amino]-4-ethylcyclohexane-1-carboxylic acid is CCC1CCC(C(=O)O)C(N(C)C(C)C(C)(C)C)C1.
What is the InChIKey of 2-[3,3-dimethylbutan-2-yl(methyl)amino]-4-ethylcyclohexane-1-carboxylic acid?
The InChIKey is WCPSOKBKAQYGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO2/c1-7-12-8-9-13(15(18)19)14(10-12)17(6)11(2)16(3,4)5/h11-14H,7-10H2,1-6H3,(H,18,19).
What are the key properties of 2-[3,3-dimethylbutan-2-yl(methyl)amino]-4-ethylcyclohexane-1-carboxylic acid?
2-[3,3-dimethylbutan-2-yl(methyl)amino]-4-ethylcyclohexane-1-carboxylic acid has a molecular weight of 269.43 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,3-dimethylbutan-2-yl(methyl)amino]-4-ethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 55146906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).