3-(hexan-2-ylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid

C13H23NO3 — CID 64836957

IUPAC3-(hexan-2-ylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCCCCC(C)NC(=O)C1C(C(=O)O)C1(C)C
InChIInChI=1S/C13H23NO3/c1-5-6-7-8(2)14-11(15)9-10(12(16)17)13(9,3)4/h8-10H,5-7H2,1-4H3,(H,14,15)(H,16,17)
InChIKeyJKLZZIVLRNIKIK-UHFFFAOYSA-N
MW241.33 g/mol
LogP2.04
Rot. Bonds6

About 3-(hexan-2-ylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid

3-(hexan-2-ylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 64836957) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is 3-(hexan-2-ylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name3-(hexan-2-ylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID64836957
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Name3-(hexan-2-ylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCCCCC(C)NC(=O)C1C(C(=O)O)C1(C)C
InChIInChI=1S/C13H23NO3/c1-5-6-7-8(2)14-11(15)9-10(12(16)17)13(9,3)4/h8-10H,5-7H2,1-4H3,(H,14,15)(H,16,17)
InChIKeyJKLZZIVLRNIKIK-UHFFFAOYSA-N
XLogP2.04
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(heptan-2-ylcarbamoyl)cyclopropane-1-carboxylic acid
CID 60791589
3-[2-(2-hydroxyethyl)pentylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 114145229
N-hexan-2-ylcyclohexanecarboxamide
CID 174494551
2,2-dimethyl-3-(1-phenylethylcarbamoyl)cyclopropane-1-carboxylic acid
CID 64835939
cis-(1R,3S)-3-[(1-hydroxy-3-methoxypropan-2-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 106184925
cis-(1S,2R)-2-[[(2S)-heptan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 40579347
N-hexan-2-ylacetamide;methane
CID 161054772
1-N,3-N,5-N-tri(octan-2-yl)cyclohexane-1,3,5-tricarboxamide
CID 102292990
3-(3-aminopropylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64836170
(1S,2R,3R,4S)-3-[[(2R)-heptan-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98292277
N-hexan-2-ylbutanamide
CID 64592038
3-(1-iodopentoxy)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 23338847

Frequently Asked Questions

What is the IUPAC name of 3-(hexan-2-ylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of 3-(hexan-2-ylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid (CID 64836957) is 3-(hexan-2-ylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 3-(hexan-2-ylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 3-(hexan-2-ylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid is CCCCC(C)NC(=O)C1C(C(=O)O)C1(C)C.
What is the InChIKey of 3-(hexan-2-ylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is JKLZZIVLRNIKIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-5-6-7-8(2)14-11(15)9-10(12(16)17)13(9,3)4/h8-10H,5-7H2,1-4H3,(H,14,15)(H,16,17).
What are the key properties of 3-(hexan-2-ylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
3-(hexan-2-ylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 241.33 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hexan-2-ylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 64836957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).