1-[2-[(2-hydroxy-4,4-dimethylpentyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid

C16H29NO4 — CID 107151197

IUPAC1-[2-[(2-hydroxy-4,4-dimethylpentyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid
SMILESCC(C)(C)CC(O)CNC(=O)CC1(C(=O)O)CCCCC1
InChIInChI=1S/C16H29NO4/c1-15(2,3)9-12(18)11-17-13(19)10-16(14(20)21)7-5-4-6-8-16/h12,18H,4-11H2,1-3H3,(H,17,19)(H,20,21)
InChIKeySJQIXOFXFOJWBY-UHFFFAOYSA-N
MW299.41 g/mol
LogP2.32
Rot. Bonds6

About 1-[2-[(2-hydroxy-4,4-dimethylpentyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid

1-[2-[(2-hydroxy-4,4-dimethylpentyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid (PubChem CID 107151197) has the molecular formula C16H29NO4 and a molecular weight of 299.41 g/mol. Its IUPAC name is 1-[2-[(2-hydroxy-4,4-dimethylpentyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(2-hydroxy-4,4-dimethylpentyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid
PubChem CID107151197
Molecular FormulaC16H29NO4
Molecular Weight299.41 g/mol
Exact Mass299.21
IUPAC Name1-[2-[(2-hydroxy-4,4-dimethylpentyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid
SMILESCC(C)(C)CC(O)CNC(=O)CC1(C(=O)O)CCCCC1
InChIInChI=1S/C16H29NO4/c1-15(2,3)9-12(18)11-17-13(19)10-16(14(20)21)7-5-4-6-8-16/h12,18H,4-11H2,1-3H3,(H,17,19)(H,20,21)
InChIKeySJQIXOFXFOJWBY-UHFFFAOYSA-N
XLogP2.32
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(2-hydroxypropylamino)-2-oxoethyl]cycloheptane-1-carboxylic acid
CID 54868105
1-[2-(2,3-dihydroxypropylamino)-2-oxoethyl]cycloheptane-1-carboxylic acid
CID 66178021
1-[2-[2-(dimethylamino)propylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 54913080
1-[2-[(2-hydroxy-3-methoxy-3-oxopropyl)amino]-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 107214925
1-[2-(2-methoxypropylamino)-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 102694595
1-[2-(2-ethoxypropylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 113477001
1-[2-(2,2-dimethylbutylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 103460264
1-[2-[[2-(dimethylamino)-2-methylpropyl]amino]-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 60940390
1-[2-[(2-hydroxy-2-methylbutyl)amino]-2-oxoethyl]cycloheptane-1-carboxylic acid
CID 65108421
1-[2-oxo-2-(propylamino)ethyl]cyclooctane-1-carboxylic acid
CID 102538298
1-[2-oxo-2-(propylamino)ethyl]cyclohexane-1-carboxylic acid
CID 43529270
1-[2-oxo-2-(propan-2-ylamino)ethyl]cycloheptane-1-carboxylic acid
CID 43529300

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-hydroxy-4,4-dimethylpentyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[2-[(2-hydroxy-4,4-dimethylpentyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid (CID 107151197) is 1-[2-[(2-hydroxy-4,4-dimethylpentyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[2-[(2-hydroxy-4,4-dimethylpentyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[2-[(2-hydroxy-4,4-dimethylpentyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid is CC(C)(C)CC(O)CNC(=O)CC1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[2-[(2-hydroxy-4,4-dimethylpentyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid?
The InChIKey is SJQIXOFXFOJWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO4/c1-15(2,3)9-12(18)11-17-13(19)10-16(14(20)21)7-5-4-6-8-16/h12,18H,4-11H2,1-3H3,(H,17,19)(H,20,21).
What are the key properties of 1-[2-[(2-hydroxy-4,4-dimethylpentyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid?
1-[2-[(2-hydroxy-4,4-dimethylpentyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid has a molecular weight of 299.41 g/mol, XLogP of 2.32, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-hydroxy-4,4-dimethylpentyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 107151197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).