4-(3,5,5-trimethylhexanoylamino)cyclohexane-1-carboxylic acid

C16H29NO3 — CID 60810171

IUPAC4-(3,5,5-trimethylhexanoylamino)cyclohexane-1-carboxylic acid
SMILESCC(CC(=O)NC1CCC(C(=O)O)CC1)CC(C)(C)C
InChIInChI=1S/C16H29NO3/c1-11(10-16(2,3)4)9-14(18)17-13-7-5-12(6-8-13)15(19)20/h11-13H,5-10H2,1-4H3,(H,17,18)(H,19,20)
InChIKeyNXVWZRGJJHORJZ-UHFFFAOYSA-N
MW283.41 g/mol
LogP3.21
Rot. Bonds5

About 4-(3,5,5-trimethylhexanoylamino)cyclohexane-1-carboxylic acid

4-(3,5,5-trimethylhexanoylamino)cyclohexane-1-carboxylic acid (PubChem CID 60810171) has the molecular formula C16H29NO3 and a molecular weight of 283.41 g/mol. Its IUPAC name is 4-(3,5,5-trimethylhexanoylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(3,5,5-trimethylhexanoylamino)cyclohexane-1-carboxylic acid
PubChem CID60810171
Molecular FormulaC16H29NO3
Molecular Weight283.41 g/mol
Exact Mass283.21
IUPAC Name4-(3,5,5-trimethylhexanoylamino)cyclohexane-1-carboxylic acid
SMILESCC(CC(=O)NC1CCC(C(=O)O)CC1)CC(C)(C)C
InChIInChI=1S/C16H29NO3/c1-11(10-16(2,3)4)9-14(18)17-13-7-5-12(6-8-13)15(19)20/h11-13H,5-10H2,1-4H3,(H,17,18)(H,19,20)
InChIKeyNXVWZRGJJHORJZ-UHFFFAOYSA-N
XLogP3.21
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.41
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

cis-2-((1-((4-(Dimethylcarbamoyl)cyclohexyl)carbamoyl)cyclopentyl)methyl)pentanoic acid
CID 11682380
2-(4-(Cyclohexylamino)-4-oxobutan-2-yl)heptanoic acid
CID 657819
5-(Cyclohexylamino)-5-oxo-2-propylpentanoic acid
CID 2938780
cis-2-((1-((4-Carbamoylcyclohexyl)carbamoyl)cyclopentyl)methyl)pentanoic acid
CID 11515875
2-((1-(((1R,2S)-2-propylcyclohexyl)carbamoyl)cyclopentyl)methyl)pentanoic acid
CID 11537626
4-Acetamidocyclohexane-1-carboxylic acid
CID 14788214
3-[1-(Acetylamino)ethyl]-1-adamantanecarboxylic acid
CID 2940952
3-Cyclohexylcarbamoyl-1,2,2-trimethyl-cyclopentanecarboxylic acid
CID 2837985
(S)-5-((S)-Hexadecanoylamino)-7-methyl-octanoic acid
CID 9979014
4-(((Tert-butoxy)carbonyl)amino)cyclohexane-1-carboxylic acid
CID 2755996
4-(Carbamoylamino)cyclohexane-1-carboxylic acid
CID 45792187
1-[2-(Cyclohexylamino)-2-oxoethyl]cyclopentaneacetic acid
CID 4387865

Frequently Asked Questions

What is the IUPAC name of 4-(3,5,5-trimethylhexanoylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(3,5,5-trimethylhexanoylamino)cyclohexane-1-carboxylic acid (CID 60810171) is 4-(3,5,5-trimethylhexanoylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(3,5,5-trimethylhexanoylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(3,5,5-trimethylhexanoylamino)cyclohexane-1-carboxylic acid is CC(CC(=O)NC1CCC(C(=O)O)CC1)CC(C)(C)C.
What is the InChIKey of 4-(3,5,5-trimethylhexanoylamino)cyclohexane-1-carboxylic acid?
The InChIKey is NXVWZRGJJHORJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO3/c1-11(10-16(2,3)4)9-14(18)17-13-7-5-12(6-8-13)15(19)20/h11-13H,5-10H2,1-4H3,(H,17,18)(H,19,20).
What are the key properties of 4-(3,5,5-trimethylhexanoylamino)cyclohexane-1-carboxylic acid?
4-(3,5,5-trimethylhexanoylamino)cyclohexane-1-carboxylic acid has a molecular weight of 283.41 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5,5-trimethylhexanoylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 60810171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).