3-(2-ethylhexoxy)-1-(methylamino)cyclohexane-1-carboxylic acid

C16H31NO3 — CID 79638073

IUPAC3-(2-ethylhexoxy)-1-(methylamino)cyclohexane-1-carboxylic acid
SMILESCCCCC(CC)COC1CCCC(NC)(C(=O)O)C1
InChIInChI=1S/C16H31NO3/c1-4-6-8-13(5-2)12-20-14-9-7-10-16(11-14,17-3)15(18)19/h13-14,17H,4-12H2,1-3H3,(H,18,19)
InChIKeyUAYTYLBOCMUFJV-UHFFFAOYSA-N
MW285.43 g/mol
LogP3.20
Rot. Bonds9

About 3-(2-ethylhexoxy)-1-(methylamino)cyclohexane-1-carboxylic acid

3-(2-ethylhexoxy)-1-(methylamino)cyclohexane-1-carboxylic acid (PubChem CID 79638073) has the molecular formula C16H31NO3 and a molecular weight of 285.43 g/mol. Its IUPAC name is 3-(2-ethylhexoxy)-1-(methylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-(2-ethylhexoxy)-1-(methylamino)cyclohexane-1-carboxylic acid
PubChem CID79638073
Molecular FormulaC16H31NO3
Molecular Weight285.43 g/mol
Exact Mass285.23
IUPAC Name3-(2-ethylhexoxy)-1-(methylamino)cyclohexane-1-carboxylic acid
SMILESCCCCC(CC)COC1CCCC(NC)(C(=O)O)C1
InChIInChI=1S/C16H31NO3/c1-4-6-8-13(5-2)12-20-14-9-7-10-16(11-14,17-3)15(18)19/h13-14,17H,4-12H2,1-3H3,(H,18,19)
InChIKeyUAYTYLBOCMUFJV-UHFFFAOYSA-N
XLogP3.20
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(2-ethylhexoxy)-1-(methylamino)cyclohexyl]methanol
CID 79640189
ethyl 3-(2-ethylhexoxy)-1-(methylamino)cyclopentane-1-carboxylate
CID 79646983
methyl 1-(ethylamino)-3-(2-ethylhexoxy)cyclopentane-1-carboxylate
CID 79646979
1-(methylamino)-3-(2-propan-2-yloxyethoxy)cyclohexane-1-carboxylic acid
CID 79637773
3-(cyclopentylmethoxy)-1-(methylamino)cyclohexane-1-carboxylic acid
CID 79637509
3-heptoxy-1-(methylamino)cyclopentane-1-carboxylic acid
CID 79648352
1-(ethylamino)-3-heptoxycyclohexane-1-carboxylic acid
CID 79638071
3-pentoxy-1-(propylamino)cyclohexane-1-carboxylic acid
CID 79637343
3-[2-(3-methoxypropoxy)ethoxy]-1-(methylamino)cyclohexane-1-carboxylic acid
CID 103180113
1-(methylamino)-3-(4-methylpentoxy)cyclopentane-1-carboxylic acid
CID 79648891
3-(2,2-difluoroethoxy)-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid
CID 82005503
1-(ethylamino)-3-(3-methylbutoxy)cyclohexane-1-carboxylic acid
CID 79638153

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylhexoxy)-1-(methylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 3-(2-ethylhexoxy)-1-(methylamino)cyclohexane-1-carboxylic acid (CID 79638073) is 3-(2-ethylhexoxy)-1-(methylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-(2-ethylhexoxy)-1-(methylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-(2-ethylhexoxy)-1-(methylamino)cyclohexane-1-carboxylic acid is CCCCC(CC)COC1CCCC(NC)(C(=O)O)C1.
What is the InChIKey of 3-(2-ethylhexoxy)-1-(methylamino)cyclohexane-1-carboxylic acid?
The InChIKey is UAYTYLBOCMUFJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO3/c1-4-6-8-13(5-2)12-20-14-9-7-10-16(11-14,17-3)15(18)19/h13-14,17H,4-12H2,1-3H3,(H,18,19).
What are the key properties of 3-(2-ethylhexoxy)-1-(methylamino)cyclohexane-1-carboxylic acid?
3-(2-ethylhexoxy)-1-(methylamino)cyclohexane-1-carboxylic acid has a molecular weight of 285.43 g/mol, XLogP of 3.20, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylhexoxy)-1-(methylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 79638073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).