1-[2-(octan-4-ylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid

C17H31NO3 — CID 106019129

IUPAC1-[2-(octan-4-ylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid
SMILESCCCCC(CCC)NC(=O)CC1(C(=O)O)CCCCC1
InChIInChI=1S/C17H31NO3/c1-3-5-10-14(9-4-2)18-15(19)13-17(16(20)21)11-7-6-8-12-17/h14H,3-13H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyBCEFFMCGTSHJDY-UHFFFAOYSA-N
MW297.44 g/mol
LogP3.89
Rot. Bonds9

About 1-[2-(octan-4-ylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid

1-[2-(octan-4-ylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid (PubChem CID 106019129) has the molecular formula C17H31NO3 and a molecular weight of 297.44 g/mol. Its IUPAC name is 1-[2-(octan-4-ylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-(octan-4-ylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid
PubChem CID106019129
Molecular FormulaC17H31NO3
Molecular Weight297.44 g/mol
Exact Mass297.23
IUPAC Name1-[2-(octan-4-ylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid
SMILESCCCCC(CCC)NC(=O)CC1(C(=O)O)CCCCC1
InChIInChI=1S/C17H31NO3/c1-3-5-10-14(9-4-2)18-15(19)13-17(16(20)21)11-7-6-8-12-17/h14H,3-13H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyBCEFFMCGTSHJDY-UHFFFAOYSA-N
XLogP3.89
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(octan-4-ylamino)-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 106019145
1-[2-(hexan-3-ylamino)-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 62119087
2-[1-(methylamino)cyclohexyl]-N-octan-4-ylacetamide
CID 106025932
1-[2-(heptan-2-ylamino)-2-oxoethyl]cycloheptane-1-carboxylic acid
CID 43578366
1-[2-oxo-2-(pentan-3-ylamino)ethyl]cyclopentane-1-carboxylic acid
CID 43396421
1-[2-oxo-2-(propan-2-ylamino)ethyl]cycloheptane-1-carboxylic acid
CID 43529300
1-[2-(butylamino)-2-oxoethyl]cycloheptane-1-carboxylic acid
CID 43529487
1-[2-(1-cyanobutan-2-ylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 62651646
1-[2-oxo-2-(pentylamino)ethyl]cycloheptane-1-carboxylic acid
CID 43529498
1-[2-[(1-ethoxy-1-oxopropan-2-yl)amino]-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 61499207
1-[2-oxo-2-(propylamino)ethyl]cyclooctane-1-carboxylic acid
CID 102538298
1-[2-oxo-2-(propylamino)ethyl]cyclohexane-1-carboxylic acid
CID 43529270

Frequently Asked Questions

What is the IUPAC name of 1-[2-(octan-4-ylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[2-(octan-4-ylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid (CID 106019129) is 1-[2-(octan-4-ylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[2-(octan-4-ylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[2-(octan-4-ylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid is CCCCC(CCC)NC(=O)CC1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[2-(octan-4-ylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid?
The InChIKey is BCEFFMCGTSHJDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO3/c1-3-5-10-14(9-4-2)18-15(19)13-17(16(20)21)11-7-6-8-12-17/h14H,3-13H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 1-[2-(octan-4-ylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid?
1-[2-(octan-4-ylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid has a molecular weight of 297.44 g/mol, XLogP of 3.89, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(octan-4-ylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 106019129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).